2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile

C200H129N17 — CID 157429553

IUPAC2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C80H49N5.C64H48N6.C56H32N6/c1-82-79-78(84-73-40-34-60(54-24-12-4-13-25-54)46-66(73)67-47-61(35-41-74(67)84)55-26-14-5-15-27-55)50-77(83-71-38-32-58(52-20-8-2-9-21-52)44-64(71)65-45-59(33-39-72(65)83)53-22-10-3-11-23-53)70(51-81)80(79)85-75-42-36-62(56-28-16-6-17-29-56)48-68(75)69-49-63(37-43-76(69)85)57-30-18-7-19-31-57;1-35-10-18-52-43(26-35)44-27-36(2)11-19-53(44)67(52)61-51(34-65)60(66-9)62(68-54-20-12-37(3)28-45(54)46-29-38(4)13-21-55(46)68)64(70-58-24-16-41(7)32-49(58)50-33-42(8)17-25-59(50)70)63(61)69-56-22-14-39(5)30-47(56)48-31-40(6)15-23-57(48)69;1-58-52-43(34-57)53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)55(61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)54(52)60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60/h2-50H;10-33H,1-8H3;2-33H
InChIKeyBQJFWWAPMGVVKE-UHFFFAOYSA-N
MW2770.35 g/mol
LogP52.86
Rot. Bonds17

About 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile

2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile (PubChem CID 157429553) has the molecular formula C200H129N17 and a molecular weight of 2770.35 g/mol. Its IUPAC name is 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
PubChem CID157429553
Molecular FormulaC200H129N17
Molecular Weight2770.35 g/mol
Exact Mass2768.06
IUPAC Name2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C80H49N5.C64H48N6.C56H32N6/c1-82-79-78(84-73-40-34-60(54-24-12-4-13-25-54)46-66(73)67-47-61(35-41-74(67)84)55-26-14-5-15-27-55)50-77(83-71-38-32-58(52-20-8-2-9-21-52)44-64(71)65-45-59(33-39-72(65)83)53-22-10-3-11-23-53)70(51-81)80(79)85-75-42-36-62(56-28-16-6-17-29-56)48-68(75)69-49-63(37-43-76(69)85)57-30-18-7-19-31-57;1-35-10-18-52-43(26-35)44-27-36(2)11-19-53(44)67(52)61-51(34-65)60(66-9)62(68-54-20-12-37(3)28-45(54)46-29-38(4)13-21-55(46)68)64(70-58-24-16-41(7)32-49(58)50-33-42(8)17-25-59(50)70)63(61)69-56-22-14-39(5)30-47(56)48-31-40(6)15-23-57(48)69;1-58-52-43(34-57)53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)55(61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)54(52)60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60/h2-50H;10-33H,1-8H3;2-33H
InChIKeyBQJFWWAPMGVVKE-UHFFFAOYSA-N
XLogP52.86
TPSA138.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.35
LogP ≤ 552.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile with MolForge

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Related Compounds

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
CID 156680402
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
1,3-bis(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile
CID 155131662
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
9-[2,4-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-isocyano-6-(4-methylphenyl)phenyl]-3,6-diphenylcarbazole
CID 170670784
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
3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile
CID 164927520
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680053
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile?
The IUPAC name of 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile (CID 157429553) is 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile.
What is the SMILES notation for 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile?
The canonical SMILES for 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile?
The InChIKey is BQJFWWAPMGVVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H49N5.C64H48N6.C56H32N6/c1-82-79-78(84-73-40-34-60(54-24-12-4-13-25-54)46-66(73)67-47-61(35-41-74(67)84)55-26-14-5-15-27-55)50-77(83-71-38-32-58(52-20-8-2-9-21-52)44-64(71)65-45-59(33-39-72(65)83)53-22-10-3-11-23-53)70(51-81)80(79)85-75-42-36-62(56-28-16-6-17-29-56)48-68(75)69-49-63(37-43-76(69)85)57-30-18-7-19-31-57;1-35-10-18-52-43(26-35)44-27-36(2)11-19-53(44)67(52)61-51(34-65)60(66-9)62(68-54-20-12-37(3)28-45(54)46-29-38(4)13-21-55(46)68)64(70-58-24-16-41(7)32-49(58)50-33-42(8)17-25-59(50)70)63(61)69-56-22-14-39(5)30-47(56)48-31-40(6)15-23-57(48)69;1-58-52-43(34-57)53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)55(61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)54(52)60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60/h2-50H;10-33H,1-8H3;2-33H.
What are the key properties of 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile?
2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile has a molecular weight of 2770.35 g/mol, XLogP of 52.86, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 157429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).