[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone

C47H32N4O — CID 67472102

IUPAC[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccc(C(=O)c2cccc4ccccc24)cc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H32N4O/c1-47(2)39-23-12-11-21-34(39)37-28-42-38(27-40(37)47)35-25-24-32(43(52)36-22-13-19-29-14-9-10-20-33(29)36)26-41(35)51(42)46-49-44(30-15-5-3-6-16-30)48-45(50-46)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyIKXLVEKZELNENM-UHFFFAOYSA-N
MW668.80 g/mol
LogP10.99
Rot. Bonds5

About [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone

[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone (PubChem CID 67472102) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
PubChem CID67472102
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC Name[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccc(C(=O)c2cccc4ccccc24)cc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H32N4O/c1-47(2)39-23-12-11-21-34(39)37-28-42-38(27-40(37)47)35-25-24-32(43(52)36-22-13-19-29-14-9-10-20-33(29)36)26-41(35)51(42)46-49-44(30-15-5-3-6-16-30)48-45(50-46)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyIKXLVEKZELNENM-UHFFFAOYSA-N
XLogP10.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone (CID 67472102) is [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc(C(=O)c2cccc4ccccc24)cc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is IKXLVEKZELNENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c1-47(2)39-23-12-11-21-34(39)37-28-42-38(27-40(37)47)35-25-24-32(43(52)36-22-13-19-29-14-9-10-20-33(29)36)26-41(35)51(42)46-49-44(30-15-5-3-6-16-30)48-45(50-46)31-17-7-4-8-18-31/h3-28H,1-2H3.
What are the key properties of [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 668.80 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 67472102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).