4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole

C50H33N5 — CID 122628951

IUPAC4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6c5c5ccccc5n6-c5ccccc5)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-17-34(18-6-1)43-33-44(52-48(51-43)35-19-7-2-8-20-35)39-25-15-23-37(31-39)38-24-16-26-40(32-38)47-46-42-29-13-14-30-45(42)55(41-27-11-4-12-28-41)50(46)54-49(53-47)36-21-9-3-10-22-36/h1-33H
InChIKeySACUDQWMNIJLBS-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.37
Rot. Bonds7

About 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole

4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole (PubChem CID 122628951) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
PubChem CID122628951
Molecular FormulaC50H33N5
Molecular Weight703.85 g/mol
Exact Mass703.27
IUPAC Name4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6c5c5ccccc5n6-c5ccccc5)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-17-34(18-6-1)43-33-44(52-48(51-43)35-19-7-2-8-20-35)39-25-15-23-37(31-39)38-24-16-26-40(32-38)47-46-42-29-13-14-30-45(42)55(41-27-11-4-12-28-41)50(46)54-49(53-47)36-21-9-3-10-22-36/h1-33H
InChIKeySACUDQWMNIJLBS-UHFFFAOYSA-N
XLogP12.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.37
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
4,9-diphenyl-2-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]pyrimido[4,5-b]indole
CID 122628960
2-carbazol-9-yl-4-(4,6-diphenylpyrimidin-2-yl)-9-phenylpyrimido[4,5-b]indole
CID 154010785
4-(3-carbazol-9-ylphenyl)-9-phenyl-2-(9-phenylcarbazol-2-yl)pyrimido[4,5-b]indole
CID 118232381
9-[3-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 118901401
9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163590019
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-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-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-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]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 129122579

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole?
The IUPAC name of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole (CID 122628951) is 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole.
What is the SMILES notation for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole?
The canonical SMILES for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6c5c5ccccc5n6-c5ccccc5)c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole?
The InChIKey is SACUDQWMNIJLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-5-17-34(18-6-1)43-33-44(52-48(51-43)35-19-7-2-8-20-35)39-25-15-23-37(31-39)38-24-16-26-40(32-38)47-46-42-29-13-14-30-45(42)55(41-27-11-4-12-28-41)50(46)54-49(53-47)36-21-9-3-10-22-36/h1-33H.
What are the key properties of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole?
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole has a molecular weight of 703.85 g/mol, XLogP of 12.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,9-diphenylpyrimido[4,5-b]indole is sourced from PubChem (CID 122628951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).