6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline

C56H40N4 — CID 146480939

About 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline

6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline (PubChem CID 146480939) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline
• PubChem CID: 146480939
• Molecular Formula: C56H40N4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline
• SMILES: CC1C=C(n2c3ccccc3c3c(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)nc4ccccc4c32)C=CC1
• InChI: InChI=1S/C56H40N4/c1-37-15-12-24-46(33-37)60-52-28-11-9-26-48(52)53-54(57-49-27-10-8-25-47(49)55(53)60)41-31-29-40(30-32-41)50-36-51(44-22-13-20-42(34-44)38-16-4-2-5-17-38)59-56(58-50)45-23-14-21-43(35-45)39-18-6-3-7-19-39/h2-14,16-37H,15H2,1H3
• InChIKey: RFCIDTYMEHLKDJ-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline?

The IUPAC name of 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline (CID 146480939) is 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline.

What is the SMILES notation for 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline?

The canonical SMILES for 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline is CC1C=C(n2c3ccccc3c3c(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)nc4ccccc4c32)C=CC1.

What is the InChIKey of 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline?

The InChIKey is RFCIDTYMEHLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4/c1-37-15-12-24-46(33-37)60-52-28-11-9-26-48(52)53-54(57-49-27-10-8-25-47(49)55(53)60)41-31-29-40(30-32-41)50-36-51(44-22-13-20-42(34-44)38-16-4-2-5-17-38)59-56(58-50)45-23-14-21-43(35-45)39-18-6-3-7-19-39/h2-14,16-37H,15H2,1H3.

What are the key properties of 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline?

6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline has a molecular weight of 768.96 g/mol, XLogP of 14.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline is sourced from PubChem (CID 146480939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).