2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole

C52H33N3S — CID 154010769

IUPAC2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C52H33N3S/c1-3-14-36(15-4-1)49-48-45-23-7-9-26-46(45)55(41-20-5-2-6-21-41)52(48)54-51(53-49)40-19-12-18-39(33-40)38-17-11-16-37(32-38)34-28-30-35(31-29-34)42-24-13-25-44-43-22-8-10-27-47(43)56-50(42)44/h1-33H
InChIKeyBUKIKUCVUPBMHO-UHFFFAOYSA-N
MW731.92 g/mol
LogP14.28
Rot. Bonds6

About 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole

2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole (PubChem CID 154010769) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
PubChem CID154010769
Molecular FormulaC52H33N3S
Molecular Weight731.92 g/mol
Exact Mass731.24
IUPAC Name2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C52H33N3S/c1-3-14-36(15-4-1)49-48-45-23-7-9-26-46(45)55(41-20-5-2-6-21-41)52(48)54-51(53-49)40-19-12-18-39(33-40)38-17-11-16-37(32-38)34-28-30-35(31-29-34)42-24-13-25-44-43-22-8-10-27-47(43)56-50(42)44/h1-33H
InChIKeyBUKIKUCVUPBMHO-UHFFFAOYSA-N
XLogP14.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
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-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010743
4-dibenzofuran-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-3-yl)-9-phenylpyrimido[4,5-b]indole;4-dibenzothiophen-4-yl-9-phenyl-2-(9-phenylcarbazol-4-yl)pyrimido[4,5-b]indole
CID 159635369
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
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
9-phenyl-2-(9-phenylcarbazol-3-yl)-4-(3-phenylphenyl)pyrimido[4,5-b]indole
CID 118232378
4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628960
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The IUPAC name of 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole (CID 154010769) is 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole.
What is the SMILES notation for 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The canonical SMILES for 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The InChIKey is BUKIKUCVUPBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c1-3-14-36(15-4-1)49-48-45-23-7-9-26-46(45)55(41-20-5-2-6-21-41)52(48)54-51(53-49)40-19-12-18-39(33-40)38-17-11-16-37(32-38)34-28-30-35(31-29-34)42-24-13-25-44-43-22-8-10-27-47(43)56-50(42)44/h1-33H.
What are the key properties of 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole has a molecular weight of 731.92 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole is sourced from PubChem (CID 154010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).