4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile

C47H29N5 — CID 144596017

IUPAC4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N5/c48-30-31-19-21-32(22-20-31)41-29-42(50-47(49-41)34-11-3-1-4-12-34)33-23-25-36(26-24-33)52-44-18-10-8-16-38(44)40-27-45-39(28-46(40)52)37-15-7-9-17-43(37)51(45)35-13-5-2-6-14-35/h1-29H
InChIKeyIXKLTAGCYMNQIM-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.54
Rot. Bonds5

About 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile

4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 144596017) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID144596017
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N5/c48-30-31-19-21-32(22-20-31)41-29-42(50-47(49-41)34-11-3-1-4-12-34)33-23-25-36(26-24-33)52-44-18-10-8-16-38(44)40-27-45-39(28-46(40)52)37-15-7-9-17-43(37)51(45)35-13-5-2-6-14-35/h1-29H
InChIKeyIXKLTAGCYMNQIM-UHFFFAOYSA-N
XLogP11.54
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 118259453
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502133
11-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[3,2-b]carbazole
CID 121385495
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
4-[4-[6-[4-(4-carbazol-9-ylphenyl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632587
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 155240175
5-phenyl-11-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-b]carbazole;5-phenyl-11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-b]carbazole
CID 158156605
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
11-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-5-phenylindolo[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 158072989
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725

Frequently Asked Questions

What is the IUPAC name of 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile (CID 144596017) is 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is IXKLTAGCYMNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-31-19-21-32(22-20-31)41-29-42(50-47(49-41)34-11-3-1-4-12-34)33-23-25-36(26-24-33)52-44-18-10-8-16-38(44)40-27-45-39(28-46(40)52)37-15-7-9-17-43(37)51(45)35-13-5-2-6-14-35/h1-29H.
What are the key properties of 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile?
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 663.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 144596017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).