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

C53H33N5 — CID 153461865

IUPAC2-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C53H33N5/c1-53(2)42-28-50-40(36-19-9-11-21-45(36)56(50)33-15-5-4-6-16-33)26-38(42)39-27-41-37-20-10-14-24-48(37)58(51(41)29-43(39)53)52-25-32(31-54)49(30-44(52)55-3)57-46-22-12-7-17-34(46)35-18-8-13-23-47(35)57/h4-30H,1-2H3
InChIKeyHLZPTXMUDYHUCI-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.71
Rot. Bonds3

About 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

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 (PubChem CID 153461865) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID153461865
Molecular FormulaC53H33N5
Molecular Weight739.88 g/mol
Exact Mass739.27
IUPAC Name2-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C53H33N5/c1-53(2)42-28-50-40(36-19-9-11-21-45(36)56(50)33-15-5-4-6-16-33)26-38(42)39-27-41-37-20-10-14-24-48(37)58(51(41)29-43(39)53)52-25-32(31-54)49(30-44(52)55-3)57-46-22-12-7-17-34(46)35-18-8-13-23-47(35)57/h4-30H,1-2H3
InChIKeyHLZPTXMUDYHUCI-UHFFFAOYSA-N
XLogP13.71
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462041
2,5-bis(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-isocyanobenzonitrile
CID 153462171
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462427
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
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[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile
CID 153462703
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162426491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HLZPTXMUDYHUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-53(2)42-28-50-40(36-19-9-11-21-45(36)56(50)33-15-5-4-6-16-33)26-38(42)39-27-41-37-20-10-14-24-48(37)58(51(41)29-43(39)53)52-25-32(31-54)49(30-44(52)55-3)57-46-22-12-7-17-34(46)35-18-8-13-23-47(35)57/h4-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 739.88 g/mol, XLogP of 13.71, 3 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-(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 is sourced from PubChem (CID 153461865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).