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

C54H35N5 — CID 122628960

IUPAC4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c8ccccc8n(-c8ccccc8)c7n6)c5)c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C54H35N5/c1-4-17-36(18-5-1)50-45-29-10-12-31-47(45)55-52(56-50)42-25-15-23-40(34-42)38-21-14-22-39(33-38)41-24-16-26-43(35-41)53-57-51(37-19-6-2-7-20-37)49-46-30-11-13-32-48(46)59(54(49)58-53)44-27-8-3-9-28-44/h1-35H
InChIKeyLDTJDZFFAPTFSK-UHFFFAOYSA-N
MW753.91 g/mol
LogP13.52
Rot. Bonds7

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

4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole (PubChem CID 122628960) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
PubChem CID122628960
Molecular FormulaC54H35N5
Molecular Weight753.91 g/mol
Exact Mass753.29
IUPAC Name4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c8ccccc8n(-c8ccccc8)c7n6)c5)c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C54H35N5/c1-4-17-36(18-5-1)50-45-29-10-12-31-47(45)55-52(56-50)42-25-15-23-40(34-42)38-21-14-22-39(33-38)41-24-16-26-43(35-41)53-57-51(37-19-6-2-7-20-37)49-46-30-11-13-32-48(46)59(54(49)58-53)44-27-8-3-9-28-44/h1-35H
InChIKeyLDTJDZFFAPTFSK-UHFFFAOYSA-N
XLogP13.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628977
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
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
4-(3-carbazol-9-ylphenyl)-9-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[4,5-b]indole
CID 118232381
2-[9-(2,4-diphenylcyclodeca[d]pyrimidin-8-yl)carbazol-2-yl]-9-phenylcarbazole
CID 122524404
6-(3,5-diphenylphenyl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-6-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 160793015
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-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010769
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
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205

Frequently Asked Questions

What is the IUPAC name of 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole?
The IUPAC name of 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole (CID 122628960) is 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole.
What is the SMILES notation for 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole?
The canonical SMILES for 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c8ccccc8n(-c8ccccc8)c7n6)c5)c4)c3)nc3ccccc23)cc1.
What is the InChIKey of 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole?
The InChIKey is LDTJDZFFAPTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-4-17-36(18-5-1)50-45-29-10-12-31-47(45)55-52(56-50)42-25-15-23-40(34-42)38-21-14-22-39(33-38)41-24-16-26-43(35-41)53-57-51(37-19-6-2-7-20-37)49-46-30-11-13-32-48(46)59(54(49)58-53)44-27-8-3-9-28-44/h1-35H.
What are the key properties of 4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole?
4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole has a molecular weight of 753.91 g/mol, XLogP of 13.52, 7 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-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 122628960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).