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

C46H30N4 — CID 154010743

IUPAC2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C46H30N4/c1-3-15-31(16-4-1)44-43-39-25-9-12-28-42(39)50(35-20-5-2-6-21-35)46(43)48-45(47-44)34-19-13-17-32(29-34)33-18-14-22-36(30-33)49-40-26-10-7-23-37(40)38-24-8-11-27-41(38)49/h1-30H
InChIKeyZDTWYGHDUQLPFJ-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.67
Rot. Bonds5

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

2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole (PubChem CID 154010743) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
PubChem CID154010743
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C46H30N4/c1-3-15-31(16-4-1)44-43-39-25-9-12-28-42(39)50(35-20-5-2-6-21-35)46(43)48-45(47-44)34-19-13-17-32(29-34)33-18-14-22-36(30-33)49-40-26-10-7-23-37(40)38-24-8-11-27-41(38)49/h1-30H
InChIKeyZDTWYGHDUQLPFJ-UHFFFAOYSA-N
XLogP11.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-carbazol-9-ylphenyl)-9-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[4,5-b]indole
CID 118232381
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-[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
4,9-diphenyl-2-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628977
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
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
CID 122628951
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-[3-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901354
2-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-4,9-diphenylpyrimido[4,5-b]indole
CID 154010769
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-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The IUPAC name of 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole (CID 154010743) is 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole.
What is the SMILES notation for 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The canonical SMILES for 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole is c1ccc(-c2nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
The InChIKey is ZDTWYGHDUQLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-3-15-31(16-4-1)44-43-39-25-9-12-28-42(39)50(35-20-5-2-6-21-35)46(43)48-45(47-44)34-19-13-17-32(29-34)33-18-14-22-36(30-33)49-40-26-10-7-23-37(40)38-24-8-11-27-41(38)49/h1-30H.
What are the key properties of 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole?
2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole has a molecular weight of 638.77 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbazol-9-ylphenyl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole is sourced from PubChem (CID 154010743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).