4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole

C48H31N5 — CID 122628977

IUPAC4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
SMILESc1ccc(-c2nc3ccccc3nc2-c2cccc(-c3cccc(-c4nc(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5n4)c3)c2)cc1
InChIInChI=1S/C48H31N5/c1-4-16-32(17-5-1)44-43-39-26-10-13-29-42(39)53(38-24-8-3-9-25-38)48(43)52-47(51-44)37-23-15-21-35(31-37)34-20-14-22-36(30-34)46-45(33-18-6-2-7-19-33)49-40-27-11-12-28-41(40)50-46/h1-31H
InChIKeyCBQNNORAIRKMCY-UHFFFAOYSA-N
MW677.81 g/mol
LogP11.85
Rot. Bonds6

About 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole

4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole (PubChem CID 122628977) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
PubChem CID122628977
Molecular FormulaC48H31N5
Molecular Weight677.81 g/mol
Exact Mass677.26
IUPAC Name4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
SMILESc1ccc(-c2nc3ccccc3nc2-c2cccc(-c3cccc(-c4nc(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5n4)c3)c2)cc1
InChIInChI=1S/C48H31N5/c1-4-16-32(17-5-1)44-43-39-26-10-13-29-42(39)53(38-24-8-3-9-25-38)48(43)52-47(51-44)37-23-15-21-35(31-37)34-20-14-22-36(30-34)46-45(33-18-6-2-7-19-33)49-40-27-11-12-28-41(40)50-46/h1-31H
InChIKeyCBQNNORAIRKMCY-UHFFFAOYSA-N
XLogP11.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628960
2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010743
9-phenyl-2-(9-phenylcarbazol-3-yl)-4-(3-phenylphenyl)pyrimido[4,5-b]indole
CID 118232378
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
CID 122628951
4-(3-carbazol-9-ylphenyl)-9-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[4,5-b]indole
CID 118232381
2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole;4,9-diphenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]pyrimido[4,5-b]indole;4,9-diphenyl-2-[3-[6-phenyl-9-(3-phenylphenyl)carbazol-4-yl]phenyl]pyrimido[4,5-b]indole
CID 158253323
2-naphthalen-2-yl-4,9-diphenylpyrimido[4,5-b]indole;2-(3-naphthalen-2-ylphenyl)-4,9-diphenylpyrimido[4,5-b]indole;9-phenyl-2,4-bis(2-phenylphenyl)pyrimido[4,5-b]indole;9-phenyl-2-(2-phenylphenyl)-4-(3-phenylphenyl)pyrimido[4,5-b]indole
CID 158756135
2-(3-carbazol-9-ylphenyl)-9-phenyl-4-(9-phenylcarbazol-3-yl)pyrimido[4,5-b]indole;2-carbazol-9-yl-9-phenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]pyrimido[4,5-b]indole;2-carbazol-9-yl-9-phenyl-4-[9-(4-phenylphenyl)carbazol-3-yl]pyrimido[4,5-b]indole
CID 159842963
2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010769
10-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]-7-phenylbenzo[c]carbazole;9-phenyl-4-(3-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]pyrimido[4,5-b]indole;7-phenyl-10-[3-[9-phenyl-4-(3-phenylphenyl)pyrimido[4,5-b]indol-2-yl]phenyl]benzo[c]carbazole
CID 159801398
9-phenyl-14-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122437
14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122296

Frequently Asked Questions

What is the IUPAC name of 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole?
The IUPAC name of 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole (CID 122628977) is 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole.
What is the SMILES notation for 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole?
The canonical SMILES for 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole is c1ccc(-c2nc3ccccc3nc2-c2cccc(-c3cccc(-c4nc(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5n4)c3)c2)cc1.
What is the InChIKey of 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole?
The InChIKey is CBQNNORAIRKMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-4-16-32(17-5-1)44-43-39-26-10-13-29-42(39)53(38-24-8-3-9-25-38)48(43)52-47(51-44)37-23-15-21-35(31-37)34-20-14-22-36(30-34)46-45(33-18-6-2-7-19-33)49-40-27-11-12-28-41(40)50-46/h1-31H.
What are the key properties of 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole?
4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole has a molecular weight of 677.81 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 122628977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).