2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile

C64H40N6 — CID 164819642

IUPAC2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(-c5ccc(C#N)cc5)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccc(C#N)cc4)c3cc21
InChIInChI=1S/C64H40N6/c1-63(2)51-17-9-5-13-41(51)45-29-47-43-15-7-11-19-55(43)69(57(47)31-53(45)63)61-49(35-67)59(39-25-21-37(33-65)22-26-39)50(36-68)62(60(61)40-27-23-38(34-66)24-28-40)70-56-20-12-8-16-44(56)48-30-46-42-14-6-10-18-52(42)64(3,4)54(46)32-58(48)70/h5-32H,1-4H3
InChIKeyXZCSOASXLHIFBA-UHFFFAOYSA-N
MW893.07 g/mol
LogP15.31
Rot. Bonds4

About 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile

2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile (PubChem CID 164819642) has the molecular formula C64H40N6 and a molecular weight of 893.07 g/mol. Its IUPAC name is 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
PubChem CID164819642
Molecular FormulaC64H40N6
Molecular Weight893.07 g/mol
Exact Mass892.33
IUPAC Name2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(-c5ccc(C#N)cc5)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccc(C#N)cc4)c3cc21
InChIInChI=1S/C64H40N6/c1-63(2)51-17-9-5-13-41(51)45-29-47-43-15-7-11-19-55(43)69(57(47)31-53(45)63)61-49(35-67)59(39-25-21-37(33-65)22-26-39)50(36-68)62(60(61)40-27-23-38(34-66)24-28-40)70-56-20-12-8-16-44(56)48-30-46-42-14-6-10-18-52(42)64(3,4)54(46)32-58(48)70/h5-32H,1-4H3
InChIKeyXZCSOASXLHIFBA-UHFFFAOYSA-N
XLogP15.31
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.07
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 129300004
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 146562081
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile (CID 164819642) is 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(-c5ccc(C#N)cc5)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccc(C#N)cc4)c3cc21.
What is the InChIKey of 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile?
The InChIKey is XZCSOASXLHIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6/c1-63(2)51-17-9-5-13-41(51)45-29-47-43-15-7-11-19-55(43)69(57(47)31-53(45)63)61-49(35-67)59(39-25-21-37(33-65)22-26-39)50(36-68)62(60(61)40-27-23-38(34-66)24-28-40)70-56-20-12-8-16-44(56)48-30-46-42-14-6-10-18-52(42)64(3,4)54(46)32-58(48)70/h5-32H,1-4H3.
What are the key properties of 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile?
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile has a molecular weight of 893.07 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164819642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).