5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile

C80H46N6O2 — CID 156680102

IUPAC5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C80H46N6O2/c1-82-76-77(85-66-32-16-10-26-53(66)59-42-61-55-28-12-18-34-72(55)87-74(61)44-70(59)85)63(46-81)78(83-64-30-14-8-24-51(64)57-40-49(36-38-68(57)83)47-20-4-2-5-21-47)80(79(76)84-65-31-15-9-25-52(65)58-41-50(37-39-69(58)84)48-22-6-3-7-23-48)86-67-33-17-11-27-54(67)60-43-62-56-29-13-19-35-73(56)88-75(62)45-71(60)86/h2-45,56,73H
InChIKeyWLKLUJZSVKIKAK-UHFFFAOYSA-N
MW1123.29 g/mol
LogP20.70
Rot. Bonds6

About 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile

5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 156680102) has the molecular formula C80H46N6O2 and a molecular weight of 1123.29 g/mol. Its IUPAC name is 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID156680102
Molecular FormulaC80H46N6O2
Molecular Weight1123.29 g/mol
Exact Mass1122.37
IUPAC Name5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C80H46N6O2/c1-82-76-77(85-66-32-16-10-26-53(66)59-42-61-55-28-12-18-34-72(55)87-74(61)44-70(59)85)63(46-81)78(83-64-30-14-8-24-51(64)57-40-49(36-38-68(57)83)47-20-4-2-5-21-47)80(79(76)84-65-31-15-9-25-52(65)58-41-50(37-39-69(58)84)48-22-6-3-7-23-48)86-67-33-17-11-27-54(67)60-43-62-56-29-13-19-35-73(56)88-75(62)45-71(60)86/h2-45,56,73H
InChIKeyWLKLUJZSVKIKAK-UHFFFAOYSA-N
XLogP20.70
TPSA70.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.29
LogP ≤ 520.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile with MolForge

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Related Compounds

2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
CID 156680402
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850513
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153

Frequently Asked Questions

What is the IUPAC name of 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 156680102) is 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(C#N)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is WLKLUJZSVKIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46N6O2/c1-82-76-77(85-66-32-16-10-26-53(66)59-42-61-55-28-12-18-34-72(55)87-74(61)44-70(59)85)63(46-81)78(83-64-30-14-8-24-51(64)57-40-49(36-38-68(57)83)47-20-4-2-5-21-47)80(79(76)84-65-31-15-9-25-52(65)58-41-50(37-39-69(58)84)48-22-6-3-7-23-48)86-67-33-17-11-27-54(67)60-43-62-56-29-13-19-35-73(56)88-75(62)45-71(60)86/h2-45,56,73H.
What are the key properties of 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 1123.29 g/mol, XLogP of 20.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 156680102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).