10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C38H26N2O — CID 134224320

IUPAC10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCC12CC(c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)=CC=C1N(c1ccccc1)c1ccccc12
InChIInChI=1S/C38H26N2O/c1-38-23-24(19-20-35(38)39(26-11-3-2-4-12-26)34-18-10-8-16-32(34)38)25-21-30-27-13-5-6-15-29(27)37(41)40-33-17-9-7-14-28(33)31(22-25)36(30)40/h2-22H,23H2,1H3
InChIKeySXLLDIOCPMDXGW-UHFFFAOYSA-N
MW526.64 g/mol
LogP8.98
Rot. Bonds2

About 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 134224320) has the molecular formula C38H26N2O and a molecular weight of 526.64 g/mol. Its IUPAC name is 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID134224320
Molecular FormulaC38H26N2O
Molecular Weight526.64 g/mol
Exact Mass526.20
IUPAC Name10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCC12CC(c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)=CC=C1N(c1ccccc1)c1ccccc12
InChIInChI=1S/C38H26N2O/c1-38-23-24(19-20-35(38)39(26-11-3-2-4-12-26)34-18-10-8-16-32(34)38)25-21-30-27-13-5-6-15-29(27)37(41)40-33-17-9-7-14-28(33)31(22-25)36(30)40/h2-22H,23H2,1H3
InChIKeySXLLDIOCPMDXGW-UHFFFAOYSA-N
XLogP8.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 134224320) is 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is CC12CC(c3cc4c5ccccc5c(=O)n5c6ccccc6c(c3)c45)=CC=C1N(c1ccccc1)c1ccccc12.
What is the InChIKey of 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is SXLLDIOCPMDXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O/c1-38-23-24(19-20-35(38)39(26-11-3-2-4-12-26)34-18-10-8-16-32(34)38)25-21-30-27-13-5-6-15-29(27)37(41)40-33-17-9-7-14-28(33)31(22-25)36(30)40/h2-22H,23H2,1H3.
What are the key properties of 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 526.64 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4a-methyl-9-phenyl-4H-carbazol-3-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 134224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).