15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene

C50H34N4 — CID 153462691

IUPAC15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3cc4c(cc3c3cc5c(cc32)C(C)(C)c2ccccc2-5)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H34N4/c1-49(2)38-19-11-7-15-30(38)34-25-36-37-26-35-31-16-8-12-20-39(31)50(3,4)41(35)28-46(37)54(45(36)27-40(34)49)48-42(52-6)23-29(51-5)24-47(48)53-43-21-13-9-17-32(43)33-18-10-14-22-44(33)53/h7-28H,1-4H3
InChIKeyZOZBOKOBHCSFRW-UHFFFAOYSA-N
MW690.85 g/mol
LogP13.59
Rot. Bonds2

About 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene

15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene (PubChem CID 153462691) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene.

Molecular Properties

Compound Name15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene
PubChem CID153462691
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3cc4c(cc3c3cc5c(cc32)C(C)(C)c2ccccc2-5)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C50H34N4/c1-49(2)38-19-11-7-15-30(38)34-25-36-37-26-35-31-16-8-12-20-39(31)50(3,4)41(35)28-46(37)54(45(36)27-40(34)49)48-42(52-6)23-29(51-5)24-47(48)53-43-21-13-9-17-32(43)33-18-10-14-22-44(33)53/h7-28H,1-4H3
InChIKeyZOZBOKOBHCSFRW-UHFFFAOYSA-N
XLogP13.59
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene with MolForge

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Related Compounds

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
5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 140704997
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole
CID 140822849
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041
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-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-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

Frequently Asked Questions

What is the IUPAC name of 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene?
The IUPAC name of 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene (CID 153462691) is 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene.
What is the SMILES notation for 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene?
The canonical SMILES for 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene is [C-]#[N+]c1cc([N+]#[C-])c(-n2c3cc4c(cc3c3cc5c(cc32)C(C)(C)c2ccccc2-5)-c2ccccc2C4(C)C)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene?
The InChIKey is ZOZBOKOBHCSFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-49(2)38-19-11-7-15-30(38)34-25-36-37-26-35-31-16-8-12-20-39(31)50(3,4)41(35)28-46(37)54(45(36)27-40(34)49)48-42(52-6)23-29(51-5)24-47(48)53-43-21-13-9-17-32(43)33-18-10-14-22-44(33)53/h7-28H,1-4H3.
What are the key properties of 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene?
15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene has a molecular weight of 690.85 g/mol, XLogP of 13.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene is sourced from PubChem (CID 153462691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).