5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile

C122H76N16 — CID 161310812

IUPAC5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C65H42N8.C57H34N8/c1-39-21-40(2)24-49(23-39)47-17-19-60-58(32-47)59-33-48(50-25-41(3)22-42(4)26-50)18-20-61(59)73(60)62-56(51-28-43(37-66)27-44(29-51)38-67)34-53(35-57(62)52-30-54(68-5)36-55(31-52)69-6)65-71-63(45-13-9-7-10-14-45)70-64(72-65)46-15-11-8-12-16-46;1-35-21-36(2)23-42(22-35)41-19-20-53-51(29-41)48-17-11-12-18-52(48)65(53)54-49(43-25-37(33-58)24-38(26-43)34-59)30-45(31-50(54)44-27-46(60-3)32-47(28-44)61-4)57-63-55(39-13-7-5-8-14-39)62-56(64-57)40-15-9-6-10-16-40/h7-36H,1-4H3;5-32H,1-2H3
InChIKeyVIWCAVPWPILEBN-UHFFFAOYSA-N
MW1766.06 g/mol
LogP31.15
Rot. Bonds15

About 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile

5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 161310812) has the molecular formula C122H76N16 and a molecular weight of 1766.06 g/mol. Its IUPAC name is 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID161310812
Molecular FormulaC122H76N16
Molecular Weight1766.06 g/mol
Exact Mass1764.64
IUPAC Name5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C65H42N8.C57H34N8/c1-39-21-40(2)24-49(23-39)47-17-19-60-58(32-47)59-33-48(50-25-41(3)22-42(4)26-50)18-20-61(59)73(60)62-56(51-28-43(37-66)27-44(29-51)38-67)34-53(35-57(62)52-30-54(68-5)36-55(31-52)69-6)65-71-63(45-13-9-7-10-14-45)70-64(72-65)46-15-11-8-12-16-46;1-35-21-36(2)23-42(22-35)41-19-20-53-51(29-41)48-17-11-12-18-52(48)65(53)54-49(43-25-37(33-58)24-38(26-43)34-59)30-45(31-50(54)44-27-46(60-3)32-47(28-44)61-4)57-63-55(39-13-7-5-8-14-39)62-56(64-57)40-15-9-6-10-16-40/h7-36H,1-4H3;5-32H,1-2H3
InChIKeyVIWCAVPWPILEBN-UHFFFAOYSA-N
XLogP31.15
TPSA199.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001766.06
LogP ≤ 531.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 158031667
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155656827
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
5-[3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 160887482
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656722
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656675
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 155656846
3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 155656495

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 161310812) is 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is VIWCAVPWPILEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N8.C57H34N8/c1-39-21-40(2)24-49(23-39)47-17-19-60-58(32-47)59-33-48(50-25-41(3)22-42(4)26-50)18-20-61(59)73(60)62-56(51-28-43(37-66)27-44(29-51)38-67)34-53(35-57(62)52-30-54(68-5)36-55(31-52)69-6)65-71-63(45-13-9-7-10-14-45)70-64(72-65)46-15-11-8-12-16-46;1-35-21-36(2)23-42(22-35)41-19-20-53-51(29-41)48-17-11-12-18-52(48)65(53)54-49(43-25-37(33-58)24-38(26-43)34-59)30-45(31-50(54)44-27-46(60-3)32-47(28-44)61-4)57-63-55(39-13-7-5-8-14-39)62-56(64-57)40-15-9-6-10-16-40/h7-36H,1-4H3;5-32H,1-2H3.
What are the key properties of 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile?
5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 1766.06 g/mol, XLogP of 31.15, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 161310812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).