11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C44H26N2O2 — CID 118390314

IUPAC11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3)cc3c4ccccc4c(=O)n1c23
InChIInChI=1S/C44H26N2O2/c47-43-35-15-6-4-12-32(35)38-25-30(26-39-33-13-5-7-16-36(33)44(48)46(43)42(38)39)28-18-21-31(22-19-28)45-40-17-9-8-14-34(40)37-24-29(20-23-41(37)45)27-10-2-1-3-11-27/h1-26H
InChIKeyKGTIEKKVVCTNDV-UHFFFAOYSA-N
MW614.70 g/mol
LogP9.99
Rot. Bonds3

About 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390314) has the molecular formula C44H26N2O2 and a molecular weight of 614.70 g/mol. Its IUPAC name is 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390314
Molecular FormulaC44H26N2O2
Molecular Weight614.70 g/mol
Exact Mass614.20
IUPAC Name11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3)cc3c4ccccc4c(=O)n1c23
InChIInChI=1S/C44H26N2O2/c47-43-35-15-6-4-12-32(35)38-25-30(26-39-33-13-5-7-16-36(33)44(48)46(43)42(38)39)28-18-21-31(22-19-28)45-40-17-9-8-14-34(40)37-24-29(20-23-41(37)45)27-10-2-1-3-11-27/h1-26H
InChIKeyKGTIEKKVVCTNDV-UHFFFAOYSA-N
XLogP9.99
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Related Compounds

5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
2-(3,5-diphenylphenyl)-5-[4-(3,5-diphenylphenyl)phenyl]phenanthridin-6-one
CID 90379886
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
3-[3-(3,5-diphenylphenyl)phenyl]-9-[4-[4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 88917356
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione
CID 156863173
10-phenyl-4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118422809
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390314) is 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2ccccc2c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3)cc3c4ccccc4c(=O)n1c23.
What is the InChIKey of 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is KGTIEKKVVCTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O2/c47-43-35-15-6-4-12-32(35)38-25-30(26-39-33-13-5-7-16-36(33)44(48)46(43)42(38)39)28-18-21-31(22-19-28)45-40-17-9-8-14-34(40)37-24-29(20-23-41(37)45)27-10-2-1-3-11-27/h1-26H.
What are the key properties of 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 614.70 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).