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

C77H47N7 — CID 153462041

IUPAC2-(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
SMILES[C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C77H47N7/c1-77(2)62-27-13-7-21-50(62)58-42-61-60-41-49(81-67-30-16-10-24-53(67)54-25-11-17-31-68(54)81)33-37-70(60)83(73(61)43-63(58)77)72-44-64(79-3)74(39-46(72)45-78)84-71-38-34-48(80-65-28-14-8-22-51(65)52-23-9-15-29-66(52)80)40-59(71)57-36-35-56-55-26-12-18-32-69(55)82(75(56)76(57)84)47-19-5-4-6-20-47/h4-44H,1-2H3
InChIKeyUWCKHVRSEFKXLX-UHFFFAOYSA-N
MW1070.27 g/mol
LogP19.90
Rot. Bonds5

About 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

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 (PubChem CID 153462041) has the molecular formula C77H47N7 and a molecular weight of 1070.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID153462041
Molecular FormulaC77H47N7
Molecular Weight1070.27 g/mol
Exact Mass1069.39
IUPAC Name2-(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
SMILES[C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C77H47N7/c1-77(2)62-27-13-7-21-50(62)58-42-61-60-41-49(81-67-30-16-10-24-53(67)54-25-11-17-31-68(54)81)33-37-70(60)83(73(61)43-63(58)77)72-44-64(79-3)74(39-46(72)45-78)84-71-38-34-48(80-65-28-14-8-22-51(65)52-23-9-15-29-66(52)80)40-59(71)57-36-35-56-55-26-12-18-32-69(55)82(75(56)76(57)84)47-19-5-4-6-20-47/h4-44H,1-2H3
InChIKeyUWCKHVRSEFKXLX-UHFFFAOYSA-N
XLogP19.90
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 519.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-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
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[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462633
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
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
5-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 90057414
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-(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)-4-isocyanobenzonitrile
CID 153461957
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 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?
The InChIKey is UWCKHVRSEFKXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N7/c1-77(2)62-27-13-7-21-50(62)58-42-61-60-41-49(81-67-30-16-10-24-53(67)54-25-11-17-31-68(54)81)33-37-70(60)83(73(61)43-63(58)77)72-44-64(79-3)74(39-46(72)45-78)84-71-38-34-48(80-65-28-14-8-22-51(65)52-23-9-15-29-66(52)80)40-59(71)57-36-35-56-55-26-12-18-32-69(55)82(75(56)76(57)84)47-19-5-4-6-20-47/h4-44H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1070.27 g/mol, XLogP of 19.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153462041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).