18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

C230H133N23 — CID 160597307

IUPAC18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5cccnc5c5ncccc5c43)c3ccccc23)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1.c1ccc(-c2nc3cc(-c4ccc(-c5cccnc5)c5ccccc45)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6c7cccnc7c7ncccc7c56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1
InChIInChI=1S/C54H31N5.C50H28N6.C44H26N4.C42H24N4.C40H24N4/c1-55-36-22-27-49-46(32-36)45-30-34(21-26-48(45)59(49)37-14-6-3-7-15-37)38-24-25-39(41-17-9-8-16-40(38)41)35-20-23-42-47(31-35)58-52(33-12-4-2-5-13-33)51-44-19-11-29-57-54(44)53-43(50(42)51)18-10-28-56-53;1-2-10-30(11-3-1)45-44-38-16-9-27-54-50(38)48-36(14-7-25-52-48)42(44)34-23-22-32(28-40(34)56-45)29-18-20-31(21-19-29)46-43-37-15-8-26-53-49(37)47-35(13-6-24-51-47)41(43)33-12-4-5-17-39(33)55-46;1-2-10-28(11-3-1)42-40-36-16-9-25-46-44(36)43-35(15-8-24-45-43)39(40)34-23-22-30(26-38(34)48-42)27-18-20-29(21-19-27)41-33-14-5-4-12-31(33)32-13-6-7-17-37(32)47-41;43-25-26-14-16-27(17-15-26)30-20-21-31(33-11-5-4-10-32(30)33)29-18-19-34-37(24-29)46-40(28-8-2-1-3-9-28)39-36-13-7-23-45-42(36)41-35(38(34)39)12-6-22-44-41;1-2-9-25(10-3-1)38-37-34-15-8-22-43-40(34)39-33(14-7-21-42-39)36(37)32-17-16-26(23-35(32)44-38)28-18-19-29(27-11-6-20-41-24-27)31-13-5-4-12-30(28)31/h2-32H;1-28H;1-26H;1-24H;1-24H
InChIKeyRDULNGKTMCDVSZ-UHFFFAOYSA-N
MW3218.75 g/mol
LogP58.30
Rot. Bonds16

About 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (PubChem CID 160597307) has the molecular formula C230H133N23 and a molecular weight of 3218.75 g/mol. Its IUPAC name is 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
PubChem CID160597307
Molecular FormulaC230H133N23
Molecular Weight3218.75 g/mol
Exact Mass3216.11
IUPAC Name18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5cccnc5c5ncccc5c43)c3ccccc23)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1.c1ccc(-c2nc3cc(-c4ccc(-c5cccnc5)c5ccccc45)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6c7cccnc7c7ncccc7c56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1
InChIInChI=1S/C54H31N5.C50H28N6.C44H26N4.C42H24N4.C40H24N4/c1-55-36-22-27-49-46(32-36)45-30-34(21-26-48(45)59(49)37-14-6-3-7-15-37)38-24-25-39(41-17-9-8-16-40(38)41)35-20-23-42-47(31-35)58-52(33-12-4-2-5-13-33)51-44-19-11-29-57-54(44)53-43(50(42)51)18-10-28-56-53;1-2-10-30(11-3-1)45-44-38-16-9-27-54-50(38)48-36(14-7-25-52-48)42(44)34-23-22-32(28-40(34)56-45)29-18-20-31(21-19-29)46-43-37-15-8-26-53-49(37)47-35(13-6-24-51-47)41(43)33-12-4-5-17-39(33)55-46;1-2-10-28(11-3-1)42-40-36-16-9-25-46-44(36)43-35(15-8-24-45-43)39(40)34-23-22-30(26-38(34)48-42)27-18-20-29(21-19-27)41-33-14-5-4-12-31(33)32-13-6-7-17-37(32)47-41;43-25-26-14-16-27(17-15-26)30-20-21-31(33-11-5-4-10-32(30)33)29-18-19-34-37(24-29)46-40(28-8-2-1-3-9-28)39-36-13-7-23-45-42(36)41-35(38(34)39)12-6-22-44-41;1-2-9-25(10-3-1)38-37-34-15-8-22-43-40(34)39-33(14-7-21-42-39)36(37)32-17-16-26(23-35(32)44-38)28-18-19-29(27-11-6-20-41-24-27)31-13-5-4-12-30(28)31/h2-32H;1-28H;1-26H;1-24H;1-24H
InChIKeyRDULNGKTMCDVSZ-UHFFFAOYSA-N
XLogP58.30
TPSA290.88 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms253
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003218.75
LogP ≤ 558.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The IUPAC name of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (CID 160597307) is 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.
What is the SMILES notation for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The canonical SMILES for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5cccnc5c5ncccc5c43)c3ccccc23)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1.c1ccc(-c2nc3cc(-c4ccc(-c5cccnc5)c5ccccc45)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6c7cccnc7c7ncccc7c56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1.c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)ccc3c3c4cccnc4c4ncccc4c23)cc1.
What is the InChIKey of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The InChIKey is RDULNGKTMCDVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5.C50H28N6.C44H26N4.C42H24N4.C40H24N4/c1-55-36-22-27-49-46(32-36)45-30-34(21-26-48(45)59(49)37-14-6-3-7-15-37)38-24-25-39(41-17-9-8-16-40(38)41)35-20-23-42-47(31-35)58-52(33-12-4-2-5-13-33)51-44-19-11-29-57-54(44)53-43(50(42)51)18-10-28-56-53;1-2-10-30(11-3-1)45-44-38-16-9-27-54-50(38)48-36(14-7-25-52-48)42(44)34-23-22-32(28-40(34)56-45)29-18-20-31(21-19-29)46-43-37-15-8-26-53-49(37)47-35(13-6-24-51-47)41(43)33-12-4-5-17-39(33)55-46;1-2-10-28(11-3-1)42-40-36-16-9-25-46-44(36)43-35(15-8-24-45-43)39(40)34-23-22-30(26-38(34)48-42)27-18-20-29(21-19-27)41-33-14-5-4-12-31(33)32-13-6-7-17-37(32)47-41;43-25-26-14-16-27(17-15-26)30-20-21-31(33-11-5-4-10-32(30)33)29-18-19-34-37(24-29)46-40(28-8-2-1-3-9-28)39-36-13-7-23-45-42(36)41-35(38(34)39)12-6-22-44-41;1-2-9-25(10-3-1)38-37-34-15-8-22-43-40(34)39-33(14-7-21-42-39)36(37)32-17-16-26(23-35(32)44-38)28-18-19-29(27-11-6-20-41-24-27)31-13-5-4-12-30(28)31/h2-32H;1-28H;1-26H;1-24H;1-24H.
What are the key properties of 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene has a molecular weight of 3218.75 g/mol, XLogP of 58.30, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;18-(4-phenanthridin-6-ylphenyl)-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;22-phenyl-18-(4-pyridin-3-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene;4-[4-(22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaen-18-yl)naphthalen-1-yl]benzonitrile;22-phenyl-18-[4-(6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-22-yl)phenyl]-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is sourced from PubChem (CID 160597307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).