3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

C208H138N18O3 — CID 161274257

IUPAC3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C62H35N5O.C58H43N5O.C46H36N4O.C42H24N4/c1-64-51-29-24-42(37-63)60(66-54-30-25-40(38-14-4-2-5-15-38)34-48(54)49-35-41(26-31-55(49)66)39-16-6-3-7-17-39)61(51)67-56-32-27-43(65-52-21-11-8-18-44(52)45-19-9-12-22-53(45)65)36-50(56)59-57(67)33-28-47-46-20-10-13-23-58(46)68-62(47)59;1-57(2,3)35-20-24-47-42(30-35)43-31-36(58(4,5)6)21-25-48(43)62(47)51-28-34(33-59)29-52(55(51)60-7)63-49-26-22-37(61-45-17-11-8-14-38(45)39-15-9-12-18-46(39)61)32-44(49)54-50(63)27-23-41-40-16-10-13-19-53(40)64-56(41)54;1-45(2,3)28-17-21-37-33(24-28)34-25-29(46(4,5)6)18-22-38(34)49(37)42-27(26-47)16-20-35(48-7)43(42)50-36-14-10-8-13-32(36)41-39(50)23-19-31-30-12-9-11-15-40(30)51-44(31)41;1-44-35-24-30(26-43)40(45-36-17-9-7-15-32(36)33-16-8-10-18-37(33)45)25-41(35)46-38-21-20-29(27-11-3-2-4-12-27)23-34(38)42-31-14-6-5-13-28(31)19-22-39(42)46/h2-36H;8-32H,1-6H3;8-25H,1-6H3;2-25H
InChIKeyVEFNONRBBBHENB-UHFFFAOYSA-N
MW2937.51 g/mol
LogP56.45
Rot. Bonds13

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (PubChem CID 161274257) has the molecular formula C208H138N18O3 and a molecular weight of 2937.51 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
PubChem CID161274257
Molecular FormulaC208H138N18O3
Molecular Weight2937.51 g/mol
Exact Mass2935.12
IUPAC Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C62H35N5O.C58H43N5O.C46H36N4O.C42H24N4/c1-64-51-29-24-42(37-63)60(66-54-30-25-40(38-14-4-2-5-15-38)34-48(54)49-35-41(26-31-55(49)66)39-16-6-3-7-17-39)61(51)67-56-32-27-43(65-52-21-11-8-18-44(52)45-19-9-12-22-53(45)65)36-50(56)59-57(67)33-28-47-46-20-10-13-23-58(46)68-62(47)59;1-57(2,3)35-20-24-47-42(30-35)43-31-36(58(4,5)6)21-25-48(43)62(47)51-28-34(33-59)29-52(55(51)60-7)63-49-26-22-37(61-45-17-11-8-14-38(45)39-15-9-12-18-46(39)61)32-44(49)54-50(63)27-23-41-40-16-10-13-19-53(40)64-56(41)54;1-45(2,3)28-17-21-37-33(24-28)34-25-29(46(4,5)6)18-22-38(34)49(37)42-27(26-47)16-20-35(48-7)43(42)50-36-14-10-8-13-32(36)41-39(50)23-19-31-30-12-9-11-15-40(30)51-44(31)41;1-44-35-24-30(26-43)40(45-36-17-9-7-15-32(36)33-16-8-10-18-37(33)45)25-41(35)46-38-21-20-29(27-11-3-2-4-12-27)23-34(38)42-31-14-6-5-13-28(31)19-22-39(42)46/h2-36H;8-32H,1-6H3;8-25H,1-6H3;2-25H
InChIKeyVEFNONRBBBHENB-UHFFFAOYSA-N
XLogP56.45
TPSA201.32 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms229
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002937.51
LogP ≤ 556.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (CID 161274257) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3oc4ccccc4c3ccc21.[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The InChIKey is VEFNONRBBBHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N5O.C58H43N5O.C46H36N4O.C42H24N4/c1-64-51-29-24-42(37-63)60(66-54-30-25-40(38-14-4-2-5-15-38)34-48(54)49-35-41(26-31-55(49)66)39-16-6-3-7-17-39)61(51)67-56-32-27-43(65-52-21-11-8-18-44(52)45-19-9-12-22-53(45)65)36-50(56)59-57(67)33-28-47-46-20-10-13-23-58(46)68-62(47)59;1-57(2,3)35-20-24-47-42(30-35)43-31-36(58(4,5)6)21-25-48(43)62(47)51-28-34(33-59)29-52(55(51)60-7)63-49-26-22-37(61-45-17-11-8-14-38(45)39-15-9-12-18-46(39)61)32-44(49)54-50(63)27-23-41-40-16-10-13-19-53(40)64-56(41)54;1-45(2,3)28-17-21-37-33(24-28)34-25-29(46(4,5)6)18-22-38(34)49(37)42-27(26-47)16-20-35(48-7)43(42)50-36-14-10-8-13-32(36)41-39(50)23-19-31-30-12-9-11-15-40(30)51-44(31)41;1-44-35-24-30(26-43)40(45-36-17-9-7-15-32(36)33-16-8-10-18-37(33)45)25-41(35)46-38-21-20-29(27-11-3-2-4-12-27)23-34(38)42-31-14-6-5-13-28(31)19-22-39(42)46/h2-36H;8-32H,1-6H3;8-25H,1-6H3;2-25H.
What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile has a molecular weight of 2937.51 g/mol, XLogP of 56.45, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile;3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile;2-carbazol-9-yl-5-isocyano-4-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 161274257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).