5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one

C47H29N5O — CID 146647829

IUPAC5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1
InChIInChI=1S/C47H29N5O/c53-46-37-20-8-7-17-34(37)40-29-48-47(49-45(40)51(46)33-15-5-2-6-16-33)52-42-22-12-10-19-36(42)39-28-31(24-26-44(39)52)30-23-25-43-38(27-30)35-18-9-11-21-41(35)50(43)32-13-3-1-4-14-32/h1-29H
InChIKeyQWRCJCSOQRXQLS-UHFFFAOYSA-N
MW679.78 g/mol
LogP10.80
Rot. Bonds4

About 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one

5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 146647829) has the molecular formula C47H29N5O and a molecular weight of 679.78 g/mol. Its IUPAC name is 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID146647829
Molecular FormulaC47H29N5O
Molecular Weight679.78 g/mol
Exact Mass679.24
IUPAC Name5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1
InChIInChI=1S/C47H29N5O/c53-46-37-20-8-7-17-34(37)40-29-48-47(49-45(40)51(46)33-15-5-2-6-16-33)52-42-22-12-10-19-36(42)39-28-31(24-26-44(39)52)30-23-25-43-38(27-30)35-18-9-11-21-41(35)50(43)32-13-3-1-4-14-32/h1-29H
InChIKeyQWRCJCSOQRXQLS-UHFFFAOYSA-N
XLogP10.80
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 146648031
3-(9-phenylcarbazol-3-yl)-9-[5-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086331
2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
CID 121433906
3-(9-phenylcarbazol-3-yl)quinazolino[3,2-f]phenanthridin-14-one
CID 164913455
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
7-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)-5-(3-phenylphenyl)pyrimido[4,5-c]isoquinolin-6-one
CID 146648028
11-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-8-(9-phenylcarbazol-3-yl)indolo[3,2-c]isoquinolin-5-one
CID 164807145
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
9-phenyl-3-[5-(9-phenylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 141339083

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one (CID 146647829) is 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one is O=c1c2ccccc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1.
What is the InChIKey of 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is QWRCJCSOQRXQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O/c53-46-37-20-8-7-17-34(37)40-29-48-47(49-45(40)51(46)33-15-5-2-6-16-33)52-42-22-12-10-19-36(42)39-28-31(24-26-44(39)52)30-23-25-43-38(27-30)35-18-9-11-21-41(35)50(43)32-13-3-1-4-14-32/h1-29H.
What are the key properties of 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 679.78 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 146647829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).