9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole

C65H47N3 — CID 126627866

About 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole

9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole (PubChem CID 126627866) has the molecular formula C65H47N3 and a molecular weight of 870.11 g/mol. Its IUPAC name is 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
• PubChem CID: 126627866
• Molecular Formula: C65H47N3
• Molecular Weight: 870.11 g/mol
• Exact Mass: 869.38
• IUPAC Name: 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
• SMILES: CC1(c2ccc(-c3nc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)cc2)C=C(c2cccc(-c3ccccc3)c2)C=CC1
• InChI: InChI=1S/C65H47N3/c1-65(39-15-25-55(44-65)53-23-13-21-51(41-53)46-18-6-3-7-19-46)56-37-35-49(36-38-56)64-66-60(48-33-31-47(32-34-48)52-22-12-20-50(40-52)45-16-4-2-5-17-45)43-61(67-64)54-24-14-26-57(42-54)68-62-29-10-8-27-58(62)59-28-9-11-30-63(59)68/h2-38,40-44H,39H2,1H3
• InChIKey: MKMVWVCDQSAAEG-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.11
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole (CID 126627866) is 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole is CC1(c2ccc(-c3nc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)cc2)C=C(c2cccc(-c3ccccc3)c2)C=CC1.

What is the InChIKey of 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole?

The InChIKey is MKMVWVCDQSAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N3/c1-65(39-15-25-55(44-65)53-23-13-21-51(41-53)46-18-6-3-7-19-46)56-37-35-49(36-38-56)64-66-60(48-33-31-47(32-34-48)52-22-12-20-50(40-52)45-16-4-2-5-17-45)43-61(67-64)54-24-14-26-57(42-54)68-62-29-10-8-27-58(62)59-28-9-11-30-63(59)68/h2-38,40-44H,39H2,1H3.

What are the key properties of 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole?

9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole has a molecular weight of 870.11 g/mol, XLogP of 16.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-[4-[1-methyl-3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 126627866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).