11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile

C53H36N4 — CID 171421992

About 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile

11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile (PubChem CID 171421992) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile.

Molecular Properties

• Compound Name: 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
• PubChem CID: 171421992
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
• SMILES: CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3ccc(C#N)cc3cc21
• InChI: InChI=1S/C53H36N4/c1-53(2)48-29-40(21-22-46(48)47-28-39-16-15-34(32-54)24-42(39)30-49(47)53)43-25-44(41-14-9-23-55-33-41)27-45(26-43)51-31-50(56-52(57-51)38-12-7-4-8-13-38)37-19-17-36(18-20-37)35-10-5-3-6-11-35/h3-31,33H,1-2H3
• InChIKey: KHYUWSDFLJKWRG-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile?

The IUPAC name of 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile (CID 171421992) is 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile.

What is the SMILES notation for 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile?

The canonical SMILES for 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile is CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3ccc(C#N)cc3cc21.

What is the InChIKey of 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile?

The InChIKey is KHYUWSDFLJKWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)48-29-40(21-22-46(48)47-28-39-16-15-34(32-54)24-42(39)30-49(47)53)43-25-44(41-14-9-23-55-33-41)27-45(26-43)51-31-50(56-52(57-51)38-12-7-4-8-13-38)37-19-17-36(18-20-37)35-10-5-3-6-11-35/h3-31,33H,1-2H3.

What are the key properties of 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile?

11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile has a molecular weight of 728.90 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile is sourced from PubChem (CID 171421992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).