6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole

C52H31BrN4O — CID 138617926

IUPAC6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole
SMILESBrc1ccc2c(c1)c1c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc1n2-c1ccccc1
InChIInChI=1S/C52H31BrN4O/c53-35-27-30-46-43(31-35)48-49(33-23-21-32(22-24-33)38-16-10-17-42-41-15-6-9-20-47(41)58-50(38)42)54-51(55-52(48)57(46)36-11-2-1-3-12-36)34-25-28-37(29-26-34)56-44-18-7-4-13-39(44)40-14-5-8-19-45(40)56/h1-31H
InChIKeyQKHUATTYBQMORM-UHFFFAOYSA-N
MW807.75 g/mol
LogP14.33
Rot. Bonds5

About 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole

6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole (PubChem CID 138617926) has the molecular formula C52H31BrN4O and a molecular weight of 807.75 g/mol. Its IUPAC name is 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole
PubChem CID138617926
Molecular FormulaC52H31BrN4O
Molecular Weight807.75 g/mol
Exact Mass806.17
IUPAC Name6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole
SMILESBrc1ccc2c(c1)c1c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc1n2-c1ccccc1
InChIInChI=1S/C52H31BrN4O/c53-35-27-30-46-43(31-35)48-49(33-23-21-32(22-24-33)38-16-10-17-42-41-15-6-9-20-47(41)58-50(38)42)54-51(55-52(48)57(46)36-11-2-1-3-12-36)34-25-28-37(29-26-34)56-44-18-7-4-13-39(44)40-14-5-8-19-45(40)56/h1-31H
InChIKeyQKHUATTYBQMORM-UHFFFAOYSA-N
XLogP14.33
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.75
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-dibenzofuran-4-ylphenyl)-2,6,9-triphenylpyrimido[4,5-b]indole;6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-2,4,9-triphenylpyrimido[4,5-b]indole;6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2,4,9-triphenylpyrimido[4,5-b]indole
CID 158901392
4-(3-dibenzofuran-4-ylphenyl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylpyrimido[4,5-b]indole
CID 154010794
2,4-bis(4-carbazol-9-ylphenyl)-6,9-diphenylpyrimido[4,5-b]indole;2-(4-carbazol-9-ylphenyl)-6-dibenzofuran-2-yl-4,9-diphenylpyrimido[4,5-b]indole;2-(4-carbazol-9-ylphenyl)-4,6,9-triphenylpyrimido[4,5-b]indole
CID 158145179
3-bromo-6-dibenzofuran-4-yl-9-phenylcarbazole
CID 90089515
9-[4-(4-carbazol-9-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166875116
2-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole;2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9-phenyl-4-(3-phenylphenyl)pyrimido[4,5-b]indole;2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-4-(3-phenylphenyl)pyrimido[4,5-b]indole
CID 158442351
4-(4-bromophenyl)dibenzofuran;3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 158714965
9-(4-carbazol-9-ylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4-dibenzofuran-4-ylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-diphenyl-5-(9-phenylcarbazol-3-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 159165938
3-[7-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 139342628
9-[4-(4-bromophenyl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)carbazole
CID 118402480
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153906

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole?
The IUPAC name of 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole (CID 138617926) is 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole.
What is the SMILES notation for 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole?
The canonical SMILES for 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole is Brc1ccc2c(c1)c1c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc1n2-c1ccccc1.
What is the InChIKey of 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole?
The InChIKey is QKHUATTYBQMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BrN4O/c53-35-27-30-46-43(31-35)48-49(33-23-21-32(22-24-33)38-16-10-17-42-41-15-6-9-20-47(41)58-50(38)42)54-51(55-52(48)57(46)36-11-2-1-3-12-36)34-25-28-37(29-26-34)56-44-18-7-4-13-39(44)40-14-5-8-19-45(40)56/h1-31H.
What are the key properties of 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole?
6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole has a molecular weight of 807.75 g/mol, XLogP of 14.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-carbazol-9-ylphenyl)-4-(4-dibenzofuran-4-ylphenyl)-9-phenylpyrimido[4,5-b]indole is sourced from PubChem (CID 138617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).