3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile

C70H53F2N5 — CID 146631538

IUPAC3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2c(C)c(C)c(C)c(C)c2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(F)ccc32)c(C#N)c1-n1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C70H53F2N5/c1-37-18-24-59-50(30-37)51-31-38(2)19-25-60(51)76(59)69-66(65-44(8)42(6)41(5)43(7)45(65)9)70(77-61-26-20-39(3)32-52(61)53-33-40(4)21-27-62(53)77)68(75-58-17-13-11-15-49(58)55-35-47(72)23-29-64(55)75)56(36-73)67(69)74-57-16-12-10-14-48(57)54-34-46(71)22-28-63(54)74/h10-35H,1-9H3
InChIKeyOYFQCIFEJPOGRM-UHFFFAOYSA-N
MW1002.23 g/mol
LogP18.67
Rot. Bonds5

About 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile

3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile (PubChem CID 146631538) has the molecular formula C70H53F2N5 and a molecular weight of 1002.23 g/mol. Its IUPAC name is 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile.

Molecular Properties

Compound Name3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
PubChem CID146631538
Molecular FormulaC70H53F2N5
Molecular Weight1002.23 g/mol
Exact Mass1001.43
IUPAC Name3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2c(C)c(C)c(C)c(C)c2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(F)ccc32)c(C#N)c1-n1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C70H53F2N5/c1-37-18-24-59-50(30-37)51-31-38(2)19-25-60(51)76(59)69-66(65-44(8)42(6)41(5)43(7)45(65)9)70(77-61-26-20-39(3)32-52(61)53-33-40(4)21-27-62(53)77)68(75-58-17-13-11-15-49(58)55-35-47(72)23-29-64(55)75)56(36-73)67(69)74-57-16-12-10-14-48(57)54-34-46(71)22-28-63(54)74/h10-35H,1-9H3
InChIKeyOYFQCIFEJPOGRM-UHFFFAOYSA-N
XLogP18.67
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.23
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The IUPAC name of 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile (CID 146631538) is 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile.
What is the SMILES notation for 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The canonical SMILES for 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2c(C)c(C)c(C)c(C)c2C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(F)ccc32)c(C#N)c1-n1c2ccccc2c2cc(F)ccc21.
What is the InChIKey of 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The InChIKey is OYFQCIFEJPOGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53F2N5/c1-37-18-24-59-50(30-37)51-31-38(2)19-25-60(51)76(59)69-66(65-44(8)42(6)41(5)43(7)45(65)9)70(77-61-26-20-39(3)32-52(61)53-33-40(4)21-27-62(53)77)68(75-58-17-13-11-15-49(58)55-35-47(72)23-29-64(55)75)56(36-73)67(69)74-57-16-12-10-14-48(57)54-34-46(71)22-28-63(54)74/h10-35H,1-9H3.
What are the key properties of 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile has a molecular weight of 1002.23 g/mol, XLogP of 18.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile is sourced from PubChem (CID 146631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).