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

C59H36N6O — CID 146648031

IUPAC9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1
InChIInChI=1S/C59H36N6O/c66-58-46-30-29-41(63-51-23-11-7-19-42(51)43-20-8-12-24-52(43)63)35-47(46)50-36-60-59(61-57(50)64(58)40-17-5-2-6-18-40)65-54-26-14-10-22-45(54)49-34-38(28-32-56(49)65)37-27-31-55-48(33-37)44-21-9-13-25-53(44)62(55)39-15-3-1-4-16-39/h1-36H
InChIKeyUUBVOSNCKDPHEK-UHFFFAOYSA-N
MW844.98 g/mol
LogP13.89
Rot. Bonds5

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

9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 146648031) has the molecular formula C59H36N6O and a molecular weight of 844.98 g/mol. Its IUPAC name is 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID146648031
Molecular FormulaC59H36N6O
Molecular Weight844.98 g/mol
Exact Mass844.30
IUPAC Name9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1
InChIInChI=1S/C59H36N6O/c66-58-46-30-29-41(63-51-23-11-7-19-42(51)43-20-8-12-24-52(43)63)35-47(46)50-36-60-59(61-57(50)64(58)40-17-5-2-6-18-40)65-54-26-14-10-22-45(54)49-34-38(28-32-56(49)65)37-27-31-55-48(33-37)44-21-9-13-25-53(44)62(55)39-15-3-1-4-16-39/h1-36H
InChIKeyUUBVOSNCKDPHEK-UHFFFAOYSA-N
XLogP13.89
TPSA62.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 146647829
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
3,9-diphenyl-6-[6-phenyl-9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 158716979
3-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole;3-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole;3-[9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 158366423
2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
CID 121433906
trimethyl-[9-(9-phenylcarbazol-3-yl)-7-(9-phenyl-6-trimethylsilylcarbazol-3-yl)carbazol-3-yl]silane
CID 123575864
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158681478

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one (CID 146648031) is 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one is O=c1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc2n1-c1ccccc1.
What is the InChIKey of 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is UUBVOSNCKDPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N6O/c66-58-46-30-29-41(63-51-23-11-7-19-42(51)43-20-8-12-24-52(43)63)35-47(46)50-36-60-59(61-57(50)64(58)40-17-5-2-6-18-40)65-54-26-14-10-22-45(54)49-34-38(28-32-56(49)65)37-27-31-55-48(33-37)44-21-9-13-25-53(44)62(55)39-15-3-1-4-16-39/h1-36H.
What are the key properties of 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one?
9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 844.98 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 146648031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).