5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile

C41H25N3 — CID 123840962

IUPAC5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile
SMILESCc1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C1(c2ccccc2-3)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C41H25N3/c1-24-10-9-14-31-28-11-3-6-15-34(28)41(39(24)31)35-16-7-4-12-29(35)32-20-33-30-13-5-8-17-37(30)44(38(33)21-36(32)41)40-25(2)18-26(22-42)19-27(40)23-43/h3-21H,1-2H3
InChIKeyXULJACAHPJRXNT-UHFFFAOYSA-N
MW559.67 g/mol
LogP9.49
Rot. Bonds1

About 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile

5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile (PubChem CID 123840962) has the molecular formula C41H25N3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile
PubChem CID123840962
Molecular FormulaC41H25N3
Molecular Weight559.67 g/mol
Exact Mass559.20
IUPAC Name5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile
SMILESCc1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C1(c2ccccc2-3)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C41H25N3/c1-24-10-9-14-31-28-11-3-6-15-34(28)41(39(24)31)35-16-7-4-12-29(35)32-20-33-30-13-5-8-17-37(30)44(38(33)21-36(32)41)40-25(2)18-26(22-42)19-27(40)23-43/h3-21H,1-2H3
InChIKeyXULJACAHPJRXNT-UHFFFAOYSA-N
XLogP9.49
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
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
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
3-carbazol-9-yl-5-isocyano-4-(11,11,25,25-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),19,21,23-dodecaen-15-yl)benzonitrile
CID 153462312
2,5-bis(11,11-diphenylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166572309
2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-methylbenzonitrile
CID 118927776
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile (CID 123840962) is 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile is Cc1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)C1(c2ccccc2-3)c2ccccc2-c2cccc(C)c21.
What is the InChIKey of 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile?
The InChIKey is XULJACAHPJRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3/c1-24-10-9-14-31-28-11-3-6-15-34(28)41(39(24)31)35-16-7-4-12-29(35)32-20-33-30-13-5-8-17-37(30)44(38(33)21-36(32)41)40-25(2)18-26(22-42)19-27(40)23-43/h3-21H,1-2H3.
What are the key properties of 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile?
5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile has a molecular weight of 559.67 g/mol, XLogP of 9.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 123840962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).