8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole

C51H34N4 — CID 118968815

IUPAC8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H34N4/c1-4-11-35(12-5-1)37-19-23-39(24-20-37)47-33-48(54-51(53-47)40-25-21-38(22-26-40)36-13-6-2-7-14-36)43-16-10-15-41(31-43)42-27-28-49-45(32-42)46-34-52-30-29-50(46)55(49)44-17-8-3-9-18-44/h1-34H
InChIKeyJJKCEDVIOKEAPA-UHFFFAOYSA-N
MW702.86 g/mol
LogP12.97
Rot. Bonds7

About 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole

8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole (PubChem CID 118968815) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole.

Molecular Properties

Compound Name8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
PubChem CID118968815
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H34N4/c1-4-11-35(12-5-1)37-19-23-39(24-20-37)47-33-48(54-51(53-47)40-25-21-38(22-26-40)36-13-6-2-7-14-36)43-16-10-15-41(31-43)42-27-28-49-45(32-42)46-34-52-30-29-50(46)55(49)44-17-8-3-9-18-44/h1-34H
InChIKeyJJKCEDVIOKEAPA-UHFFFAOYSA-N
XLogP12.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole;5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 161187097
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118604238
5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
CID 118968783
9-phenyl-3,6-bis(2-phenyl-6-pyridin-4-ylpyrimidin-4-yl)carbazole
CID 167146293
8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
CID 118968771
8-[4-[6-naphthalen-1-yl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole;5-(4-phenylphenyl)-8-[4-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 158697190
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
5-phenyl-8-[6-phenyl-2-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118968748
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-[3-[6-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 170096012
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]pyrido[3,4-b]indole;9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 159798097

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole?
The IUPAC name of 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole (CID 118968815) is 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole.
What is the SMILES notation for 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole?
The canonical SMILES for 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole?
The InChIKey is JJKCEDVIOKEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-4-11-35(12-5-1)37-19-23-39(24-20-37)47-33-48(54-51(53-47)40-25-21-38(22-26-40)36-13-6-2-7-14-36)43-16-10-15-41(31-43)42-27-28-49-45(32-42)46-34-52-30-29-50(46)55(49)44-17-8-3-9-18-44/h1-34H.
What are the key properties of 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole?
8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole has a molecular weight of 702.86 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole is sourced from PubChem (CID 118968815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).