13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione

C46H29N3O2 — CID 156863173

IUPAC13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione
SMILESO=c1c2ccccc2c(-c2ccccc2)c2c3ccccc3n(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c(=O)n12
InChIInChI=1S/C46H29N3O2/c50-45-37-19-8-7-18-36(37)43(31-13-3-1-4-14-31)44-38-20-10-12-22-41(38)48(46(51)49(44)45)34-26-23-30(24-27-34)32-25-28-42-39(29-32)35-17-9-11-21-40(35)47(42)33-15-5-2-6-16-33/h1-29H
InChIKeyITEFRRCBVXMPIJ-UHFFFAOYSA-N
MW655.76 g/mol
LogP10.19
Rot. Bonds4

About 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione

13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione (PubChem CID 156863173) has the molecular formula C46H29N3O2 and a molecular weight of 655.76 g/mol. Its IUPAC name is 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione.

Molecular Properties

Compound Name13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione
PubChem CID156863173
Molecular FormulaC46H29N3O2
Molecular Weight655.76 g/mol
Exact Mass655.23
IUPAC Name13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione
SMILESO=c1c2ccccc2c(-c2ccccc2)c2c3ccccc3n(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c(=O)n12
InChIInChI=1S/C46H29N3O2/c50-45-37-19-8-7-18-36(37)43(31-13-3-1-4-14-31)44-38-20-10-12-22-41(38)48(46(51)49(44)45)34-26-23-30(24-27-34)32-25-28-42-39(29-32)35-17-9-11-21-40(35)47(42)33-15-5-2-6-16-33/h1-29H
InChIKeyITEFRRCBVXMPIJ-UHFFFAOYSA-N
XLogP10.19
TPSA48.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(3-phenylcarbazol-9-yl)phenyl]-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-8,10-dione
CID 118390382
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
9-phenyl-3-[4-[10-[4-(9-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-phenyl-3-[4-[4-[10-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 158416546
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
9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158633984
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-phenylphenyl)-1-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]quinazoline-2,4-dione
CID 122491548

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione?
The IUPAC name of 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione (CID 156863173) is 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione.
What is the SMILES notation for 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione?
The canonical SMILES for 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione is O=c1c2ccccc2c(-c2ccccc2)c2c3ccccc3n(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c(=O)n12.
What is the InChIKey of 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione?
The InChIKey is ITEFRRCBVXMPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O2/c50-45-37-19-8-7-18-36(37)43(31-13-3-1-4-14-31)44-38-20-10-12-22-41(38)48(46(51)49(44)45)34-26-23-30(24-27-34)32-25-28-42-39(29-32)35-17-9-11-21-40(35)47(42)33-15-5-2-6-16-33/h1-29H.
What are the key properties of 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione?
13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione has a molecular weight of 655.76 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]isoquinolino[2,3-c]quinazoline-6,8-dione is sourced from PubChem (CID 156863173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).