4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

C114H89N11 — CID 160513961

IUPAC4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cncc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c2-c2ccc(C#N)c(C#N)c2)cc1.N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)cnc(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc1C#N
InChIInChI=1S/C65H61N5.C49H28N6/c1-62(2,3)45-19-27-57-51(32-45)52-33-46(63(4,5)6)20-28-58(52)69(57)49-23-15-40(16-24-49)55-38-68-39-56(61(55)42-13-14-43(36-66)44(31-42)37-67)41-17-25-50(26-18-41)70-59-29-21-47(64(7,8)9)34-53(59)54-35-48(65(10,11)12)22-30-60(54)70;50-28-32-26-25-31(27-33(32)29-51)47-46(53-40-19-7-1-13-34(40)35-14-2-8-20-41(35)53)30-52-49(55-44-23-11-5-17-38(44)39-18-6-12-24-45(39)55)48(47)54-42-21-9-3-15-36(42)37-16-4-10-22-43(37)54/h13-35,38-39H,1-12H3;1-27,30H
InChIKeyQTKCDOOXAVCQCN-UHFFFAOYSA-N
MW1613.04 g/mol
LogP28.99
Rot. Bonds9

About 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 160513961) has the molecular formula C114H89N11 and a molecular weight of 1613.04 g/mol. Its IUPAC name is 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID160513961
Molecular FormulaC114H89N11
Molecular Weight1613.04 g/mol
Exact Mass1611.73
IUPAC Name4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cncc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c2-c2ccc(C#N)c(C#N)c2)cc1.N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)cnc(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc1C#N
InChIInChI=1S/C65H61N5.C49H28N6/c1-62(2,3)45-19-27-57-51(32-45)52-33-46(63(4,5)6)20-28-58(52)69(57)49-23-15-40(16-24-49)55-38-68-39-56(61(55)42-13-14-43(36-66)44(31-42)37-67)41-17-25-50(26-18-41)70-59-29-21-47(64(7,8)9)34-53(59)54-35-48(65(10,11)12)22-30-60(54)70;50-28-32-26-25-31(27-33(32)29-51)47-46(53-40-19-7-1-13-34(40)35-14-2-8-20-41(35)53)30-52-49(55-44-23-11-5-17-38(44)39-18-6-12-24-45(39)55)48(47)54-42-21-9-3-15-36(42)37-16-4-10-22-43(37)54/h13-35,38-39H,1-12H3;1-27,30H
InChIKeyQTKCDOOXAVCQCN-UHFFFAOYSA-N
XLogP28.99
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.04
LogP ≤ 528.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[2,3,5-tris(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759220
4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759079
4-[2,6-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5,6-tetra(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5,6-tetrakis(3-methylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 160901991
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759136
4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 158710586
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
CID 140903115
4-[3,5-bis[2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759106
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 160513961) is 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cncc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c2-c2ccc(C#N)c(C#N)c2)cc1.N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)cnc(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc1C#N.
What is the InChIKey of 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is QTKCDOOXAVCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61N5.C49H28N6/c1-62(2,3)45-19-27-57-51(32-45)52-33-46(63(4,5)6)20-28-58(52)69(57)49-23-15-40(16-24-49)55-38-68-39-56(61(55)42-13-14-43(36-66)44(31-42)37-67)41-17-25-50(26-18-41)70-59-29-21-47(64(7,8)9)34-53(59)54-35-48(65(10,11)12)22-30-60(54)70;50-28-32-26-25-31(27-33(32)29-51)47-46(53-40-19-7-1-13-34(40)35-14-2-8-20-41(35)53)30-52-49(55-44-23-11-5-17-38(44)39-18-6-12-24-45(39)55)48(47)54-42-21-9-3-15-36(42)37-16-4-10-22-43(37)54/h13-35,38-39H,1-12H3;1-27,30H.
What are the key properties of 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 1613.04 g/mol, XLogP of 28.99, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 160513961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).