9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

C43H30N2O — CID 146638581

IUPAC9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILESO=C1c2ccccc2-n2c(nc3ccc(-c4ccc5c(c4)-c4ccccc4C=C(c4ccccc4)C5)cc32)CC1c1ccccc1
InChIInChI=1S/C43H30N2O/c46-43-36-17-9-10-18-40(36)45-41-26-31(21-22-39(41)44-42(45)27-38(43)29-13-5-2-6-14-29)30-19-20-33-24-34(28-11-3-1-4-12-28)23-32-15-7-8-16-35(32)37(33)25-30/h1-23,25-26,38H,24,27H2
InChIKeyXRKDFHNIYZUKPA-UHFFFAOYSA-N
MW590.73 g/mol
LogP9.98
Rot. Bonds3

About 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (PubChem CID 146638581) has the molecular formula C43H30N2O and a molecular weight of 590.73 g/mol. Its IUPAC name is 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.

Molecular Properties

Compound Name9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
PubChem CID146638581
Molecular FormulaC43H30N2O
Molecular Weight590.73 g/mol
Exact Mass590.24
IUPAC Name9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILESO=C1c2ccccc2-n2c(nc3ccc(-c4ccc5c(c4)-c4ccccc4C=C(c4ccccc4)C5)cc32)CC1c1ccccc1
InChIInChI=1S/C43H30N2O/c46-43-36-17-9-10-18-40(36)45-41-26-31(21-22-39(41)44-42(45)27-38(43)29-13-5-2-6-14-29)30-19-20-33-24-34(28-11-3-1-4-12-28)23-32-15-7-8-16-35(32)37(33)25-30/h1-23,25-26,38H,24,27H2
InChIKeyXRKDFHNIYZUKPA-UHFFFAOYSA-N
XLogP9.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The IUPAC name of 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (CID 146638581) is 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.
What is the SMILES notation for 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The canonical SMILES for 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is O=C1c2ccccc2-n2c(nc3ccc(-c4ccc5c(c4)-c4ccccc4C=C(c4ccccc4)C5)cc32)CC1c1ccccc1.
What is the InChIKey of 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The InChIKey is XRKDFHNIYZUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O/c46-43-36-17-9-10-18-40(36)45-41-26-31(21-22-39(41)44-42(45)27-38(43)29-13-5-2-6-14-29)30-19-20-33-24-34(28-11-3-1-4-12-28)23-32-15-7-8-16-35(32)37(33)25-30/h1-23,25-26,38H,24,27H2.
What are the key properties of 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one has a molecular weight of 590.73 g/mol, XLogP of 9.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-16-(9-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaenyl)-1,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is sourced from PubChem (CID 146638581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).