15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C37H25NO — CID 134224321

IUPAC15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2ccc(C3=CCCC=C3)cc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C37H25NO/c39-37-30-18-16-27(24-10-4-1-5-11-24)20-31(30)33-22-29(26-14-8-3-9-15-26)23-34-32-21-28(25-12-6-2-7-13-25)17-19-35(32)38(37)36(33)34/h2-4,6-23H,1,5H2
InChIKeyQADKGAWRTASUIN-UHFFFAOYSA-N
MW499.61 g/mol
LogP9.26
Rot. Bonds3

About 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 134224321) has the molecular formula C37H25NO and a molecular weight of 499.61 g/mol. Its IUPAC name is 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
PubChem CID134224321
Molecular FormulaC37H25NO
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2ccc(C3=CCCC=C3)cc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n1c23
InChIInChI=1S/C37H25NO/c39-37-30-18-16-27(24-10-4-1-5-11-24)20-31(30)33-22-29(26-14-8-3-9-15-26)23-34-32-21-28(25-12-6-2-7-13-25)17-19-35(32)38(37)36(33)34/h2-4,6-23H,1,5H2
InChIKeyQADKGAWRTASUIN-UHFFFAOYSA-N
XLogP9.26
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The IUPAC name of 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 134224321) is 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.
What is the SMILES notation for 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The canonical SMILES for 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is O=c1c2ccc(C3=CCCC=C3)cc2c2cc(-c3ccccc3)cc3c4cc(-c5ccccc5)ccc4n1c23.
What is the InChIKey of 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The InChIKey is QADKGAWRTASUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NO/c39-37-30-18-16-27(24-10-4-1-5-11-24)20-31(30)33-22-29(26-14-8-3-9-15-26)23-34-32-21-28(25-12-6-2-7-13-25)17-19-35(32)38(37)36(33)34/h2-4,6-23H,1,5H2.
What are the key properties of 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 499.61 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexa-1,5-dien-1-yl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 134224321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).