9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole

C50H35N3 — CID 174274626

About 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole

9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole (PubChem CID 174274626) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole
• PubChem CID: 174274626
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole
• SMILES: C1=CC2=C(n3c4ccccc4c4ccccc43)C=CC(c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc3)C2C=C1
• InChI: InChI=1S/C50H35N3/c1-3-14-34(15-4-1)38-18-13-19-39(32-38)46-33-45(36-16-5-2-6-17-36)51-50(52-46)37-28-26-35(27-29-37)40-30-31-49(42-21-8-7-20-41(40)42)53-47-24-11-9-22-43(47)44-23-10-12-25-48(44)53/h1-33,40-41H
• InChIKey: FUNSIIGOALEZRT-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole (CID 174274626) is 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole is C1=CC2=C(n3c4ccccc4c4ccccc43)C=CC(c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cc3)C2C=C1.

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

The InChIKey is FUNSIIGOALEZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-3-14-34(15-4-1)38-18-13-19-39(32-38)46-33-45(36-16-5-2-6-17-36)51-50(52-46)37-28-26-35(27-29-37)40-30-31-49(42-21-8-7-20-41(40)42)53-47-24-11-9-22-43(47)44-23-10-12-25-48(44)53/h1-33,40-41H.

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

9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole has a molecular weight of 677.85 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4,4a-dihydronaphthalen-1-yl]carbazole is sourced from PubChem (CID 174274626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).