4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile

C47H29N5 — CID 163478634

IUPAC4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)nc1-c1ccccc1
InChIInChI=1S/C47H29N5/c48-30-40-43(31-14-4-1-5-15-31)49-47(50-44(40)32-16-6-2-7-17-32)33-24-26-35(27-25-33)52-42-23-13-11-21-37(42)39-29-28-38-36-20-10-12-22-41(36)51(45(38)46(39)52)34-18-8-3-9-19-34/h1-29H
InChIKeyHDKXWOBBVLRUIO-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.54
Rot. Bonds5

About 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile

4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 163478634) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID163478634
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)nc1-c1ccccc1
InChIInChI=1S/C47H29N5/c48-30-40-43(31-14-4-1-5-15-31)49-47(50-44(40)32-16-6-2-7-17-32)33-24-26-35(27-25-33)52-42-23-13-11-21-37(42)39-29-28-38-36-20-10-12-22-41(36)51(45(38)46(39)52)34-18-8-3-9-19-34/h1-29H
InChIKeyHDKXWOBBVLRUIO-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

2-(11,12-diphenylindolo[2,3-a]carbazol-2-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163602679
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
2-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163524007
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163600124
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
4-[3-cyano-4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163596205
12-carbazol-9-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385386
11-phenyl-3-(9-phenylcarbazol-3-yl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 67701976
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-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile (CID 163478634) is 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)cc2)nc1-c1ccccc1.
What is the InChIKey of 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is HDKXWOBBVLRUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-40-43(31-14-4-1-5-15-31)49-47(50-44(40)32-16-6-2-7-17-32)33-24-26-35(27-25-33)52-42-23-13-11-21-37(42)39-29-28-38-36-20-10-12-22-41(36)51(45(38)46(39)52)34-18-8-3-9-19-34/h1-29H.
What are the key properties of 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile 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 4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163478634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).