5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C54H35N7 — CID 170444565

IUPAC5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)c2)n1
InChIInChI=1S/C54H35N7/c1-33-21-25-47-42(29-33)43-30-34(2)22-26-48(43)61(47)54-57-52(35-13-5-3-6-14-35)56-53(58-54)36-23-27-44(37(31-36)32-55)60-45-19-11-9-17-39(45)40-24-28-49-50(51(40)60)41-18-10-12-20-46(41)59(49)38-15-7-4-8-16-38/h3-31H,1-2H3
InChIKeyXOVUDMVWDUSGET-UHFFFAOYSA-N
MW781.92 g/mol
LogP12.99
Rot. Bonds5

About 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 170444565) has the molecular formula C54H35N7 and a molecular weight of 781.92 g/mol. Its IUPAC name is 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID170444565
Molecular FormulaC54H35N7
Molecular Weight781.92 g/mol
Exact Mass781.30
IUPAC Name5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)c2)n1
InChIInChI=1S/C54H35N7/c1-33-21-25-47-42(29-33)43-30-34(2)22-26-48(43)61(47)54-57-52(35-13-5-3-6-14-35)56-53(58-54)36-23-27-44(37(31-36)32-55)60-45-19-11-9-17-39(45)40-24-28-49-50(51(40)60)41-18-10-12-20-46(41)59(49)38-15-7-4-8-16-38/h3-31H,1-2H3
InChIKeyXOVUDMVWDUSGET-UHFFFAOYSA-N
XLogP12.99
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444631
5-[4-carbazol-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 163238684
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-methylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 170267809
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
5-[4-(3-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 170268528
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9-dimethyl-5-phenylindolo[3,2-c]carbazole
CID 142315008
2-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582345
3-[4-(3-methylphenyl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 170268524
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
5-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 162363120
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 170444565) is 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)c2)n1.
What is the InChIKey of 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is XOVUDMVWDUSGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N7/c1-33-21-25-47-42(29-33)43-30-34(2)22-26-48(43)61(47)54-57-52(35-13-5-3-6-14-35)56-53(58-54)36-23-27-44(37(31-36)32-55)60-45-19-11-9-17-39(45)40-24-28-49-50(51(40)60)41-18-10-12-20-46(41)59(49)38-15-7-4-8-16-38/h3-31H,1-2H3.
What are the key properties of 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 781.92 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 170444565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).