14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

C45H31N — CID 59904814

IUPAC14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILESCc1cccc2c1-c1ccccc1C(=Cc1ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)cc1)c1ccccc1-2
InChIInChI=1S/C45H31N/c1-30-13-12-22-41-35-16-4-5-17-36(35)42(37-18-6-7-21-40(37)45(30)41)29-31-25-27-32(28-26-31)46-43-23-10-8-19-38(43)33-14-2-3-15-34(33)39-20-9-11-24-44(39)46/h2-29H,1H3
InChIKeyCCGZTCOXLXIWHE-UHFFFAOYSA-N
MW585.75 g/mol
LogP12.35
Rot. Bonds2

About 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (PubChem CID 59904814) has the molecular formula C45H31N and a molecular weight of 585.75 g/mol. Its IUPAC name is 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
PubChem CID59904814
Molecular FormulaC45H31N
Molecular Weight585.75 g/mol
Exact Mass585.25
IUPAC Name14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILESCc1cccc2c1-c1ccccc1C(=Cc1ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)cc1)c1ccccc1-2
InChIInChI=1S/C45H31N/c1-30-13-12-22-41-35-16-4-5-17-36(35)42(37-18-6-7-21-40(37)45(30)41)29-31-25-27-32(28-26-31)46-43-23-10-8-19-38(43)33-14-2-3-15-34(33)39-20-9-11-24-44(39)46/h2-29H,1H3
InChIKeyCCGZTCOXLXIWHE-UHFFFAOYSA-N
XLogP12.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The IUPAC name of 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (CID 59904814) is 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.
What is the SMILES notation for 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The canonical SMILES for 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is Cc1cccc2c1-c1ccccc1C(=Cc1ccc(N3c4ccccc4-c4ccccc4-c4ccccc43)cc1)c1ccccc1-2.
What is the InChIKey of 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The InChIKey is CCGZTCOXLXIWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N/c1-30-13-12-22-41-35-16-4-5-17-36(35)42(37-18-6-7-21-40(37)45(30)41)29-31-25-27-32(28-26-31)46-43-23-10-8-19-38(43)33-14-2-3-15-34(33)39-20-9-11-24-44(39)46/h2-29H,1H3.
What are the key properties of 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 585.75 g/mol, XLogP of 12.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[(3-methyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)methyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 59904814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).