6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine

C59H40N2 — CID 129183041

IUPAC6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine
SMILESCc1cc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5c6ccccc6ccc5c4c4ccccc34)c3ccccc23)c2ccccc2c1/N=C1\C=CC=CC1C
InChIInChI=1S/C59H40N2/c1-36-18-6-17-31-53(36)60-57-37(2)34-50(42-24-10-16-30-48(42)57)54-44-26-12-14-28-46(44)55(47-29-15-13-27-45(47)54)51-35-52-56(43-25-11-9-23-41(43)51)49-33-32-38-19-7-8-22-40(38)59(49)61-58(52)39-20-4-3-5-21-39/h3-36H,1-2H3/b60-53+
InChIKeyVCHVGDHQJBTDTH-YVNURRMYSA-N
MW776.98 g/mol
LogP16.30
Rot. Bonds4

About 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine

6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine (PubChem CID 129183041) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine
PubChem CID129183041
Molecular FormulaC59H40N2
Molecular Weight776.98 g/mol
Exact Mass776.32
IUPAC Name6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine
SMILESCc1cc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5c6ccccc6ccc5c4c4ccccc34)c3ccccc23)c2ccccc2c1/N=C1\C=CC=CC1C
InChIInChI=1S/C59H40N2/c1-36-18-6-17-31-53(36)60-57-37(2)34-50(42-24-10-16-30-48(42)57)54-44-26-12-14-28-46(44)55(47-29-15-13-27-45(47)54)51-35-52-56(43-25-11-9-23-41(43)51)49-33-32-38-19-7-8-22-40(38)59(49)61-58(52)39-20-4-3-5-21-39/h3-36H,1-2H3/b60-53+
InChIKeyVCHVGDHQJBTDTH-YVNURRMYSA-N
XLogP16.30
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine with MolForge

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Related Compounds

4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile
CID 129182837
9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129176255
12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 140788226
8-[2,3-bis(ethenyl)-4-[7-[(2Z,4Z)-hexa-2,4-dienyl]benzo[c]phenanthren-5-yl]naphthalen-1-yl]-9,10-bis(ethenyl)-6-phenylbenzo[c]phenanthridine
CID 129176284
6-(10-phenylanthracen-9-yl)chrysene
CID 123188642
12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129176230
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176316
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-(4-phenylphenyl)quinazoline
CID 167087669
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 161256909
4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline
CID 139338106
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
CID 148540354

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine (CID 129183041) is 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine is Cc1cc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5c6ccccc6ccc5c4c4ccccc34)c3ccccc23)c2ccccc2c1/N=C1\C=CC=CC1C.
What is the InChIKey of 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine?
The InChIKey is VCHVGDHQJBTDTH-YVNURRMYSA-N. The full InChI is InChI=1S/C59H40N2/c1-36-18-6-17-31-53(36)60-57-37(2)34-50(42-24-10-16-30-48(42)57)54-44-26-12-14-28-46(44)55(47-29-15-13-27-45(47)54)51-35-52-56(43-25-11-9-23-41(43)51)49-33-32-38-19-7-8-22-40(38)59(49)61-58(52)39-20-4-3-5-21-39/h3-36H,1-2H3/b60-53+.
What are the key properties of 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine?
6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine has a molecular weight of 776.98 g/mol, XLogP of 16.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-methyl-4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]naphthalen-1-yl]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 129183041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).