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

C50H34N4 — CID 121328841

IUPAC2-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
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cc(C#N)c(-n6c7ccccc7c7ccccc76)cc4C#N)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C50H34N4/c1-49(2)39-17-9-5-13-31(39)35-23-37-38-24-36-32-14-6-10-18-40(32)50(3,4)42(36)26-48(38)54(47(37)25-41(35)49)46-22-29(27-51)45(21-30(46)28-52)53-43-19-11-7-15-33(43)34-16-8-12-20-44(34)53/h5-26H,1-4H3
InChIKeyLKXITIUQTWSDJH-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.24
Rot. Bonds2

About 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

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 (PubChem CID 121328841) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID121328841
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name2-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
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cc(C#N)c(-n6c7ccccc7c7ccccc76)cc4C#N)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C50H34N4/c1-49(2)39-17-9-5-13-31(39)35-23-37-38-24-36-32-14-6-10-18-40(32)50(3,4)42(36)26-48(38)54(47(37)25-41(35)49)46-22-29(27-51)45(21-30(46)28-52)53-43-19-11-7-15-33(43)34-16-8-12-20-44(34)53/h5-26H,1-4H3
InChIKeyLKXITIUQTWSDJH-UHFFFAOYSA-N
XLogP12.24
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
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
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328701
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile
CID 163528991
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-11,11-dimethylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cc(C#N)c(-n6c7ccccc7c7ccccc76)cc4C#N)c3cc21)C(C)(C)c1ccccc1-5.
What is the InChIKey of 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?
The InChIKey is LKXITIUQTWSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-49(2)39-17-9-5-13-31(39)35-23-37-38-24-36-32-14-6-10-18-40(32)50(3,4)42(36)26-48(38)54(47(37)25-41(35)49)46-22-29(27-51)45(21-30(46)28-52)53-43-19-11-7-15-33(43)34-16-8-12-20-44(34)53/h5-26H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 690.85 g/mol, XLogP of 12.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121328841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).