12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole

C50H34N4 — CID 163698771

About 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole

12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole (PubChem CID 163698771) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole
• PubChem CID: 163698771
• Molecular Formula: C50H34N4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.28
• IUPAC Name: 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole
• SMILES: C1=CCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc5ccccc45)c32)C=C1
• InChI: InChI=1S/C50H34N4/c1-4-16-33(17-5-1)42-32-43(34-18-6-2-7-19-34)52-50(51-42)36-30-35-20-10-11-23-38(35)47(31-36)54-45-27-15-13-25-41(45)48-46(54)29-28-40-39-24-12-14-26-44(39)53(49(40)48)37-21-8-3-9-22-37/h1-21,23-32,37H,22H2
• InChIKey: JZDLNRHRMSAITC-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole?

The IUPAC name of 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole (CID 163698771) is 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole.

What is the SMILES notation for 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole?

The canonical SMILES for 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole is C1=CCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc5ccccc45)c32)C=C1.

What is the InChIKey of 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole?

The InChIKey is JZDLNRHRMSAITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-4-16-33(17-5-1)42-32-43(34-18-6-2-7-19-34)52-50(51-42)36-30-35-20-10-11-23-38(35)47(31-36)54-45-27-15-13-25-41(45)48-46(54)29-28-40-39-24-12-14-26-44(39)53(49(40)48)37-21-8-3-9-22-37/h1-21,23-32,37H,22H2.

What are the key properties of 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole?

12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole has a molecular weight of 690.85 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexa-2,4-dien-1-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]indolo[3,2-c]carbazole is sourced from PubChem (CID 163698771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).