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

C54H31N5 — CID 140795168

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
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C54H31N5/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/h2-32H
InChIKeyYGCSEUBLPQPFQT-UHFFFAOYSA-N
MW749.88 g/mol
LogP14.29
Rot. Bonds4

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-(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 (PubChem CID 140795168) has the molecular formula C54H31N5 and a molecular weight of 749.88 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.

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
PubChem CID140795168
Molecular FormulaC54H31N5
Molecular Weight749.88 g/mol
Exact Mass749.26
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
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C54H31N5/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/h2-32H
InChIKeyYGCSEUBLPQPFQT-UHFFFAOYSA-N
XLogP14.29
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
9-phenyl-6-(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)carbazole-3-carbonitrile
CID 129311459
15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 158231591
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409
18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784200
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784193
5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
CID 153433572
4-[6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-phenylbenzo[k]phenanthridine;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 160501974
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
6-(6-isocyano-9-phenylcarbazol-3-yl)quinolino[3,2-c]quinoline
CID 153412601
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306

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?
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 (CID 140795168) 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.
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?
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 is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c6cccnc6c6ncccc6c54)c4ccccc34)ccc1n2-c1ccccc1.
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?
The InChIKey is YGCSEUBLPQPFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5/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/h2-32H.
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-(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 has a molecular weight of 749.88 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 140795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).