9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile

C49H34N4 — CID 170371664

About 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile (PubChem CID 170371664) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
• PubChem CID: 170371664
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc(-c6ccccc6)c5)n4)ccn3)cc21
• InChI: InChI=1S/C49H34N4/c1-49(2)43-26-32(31-50)16-22-41(43)42-23-21-39(28-44(42)49)45-29-40(24-25-51-45)48-52-46(36-19-17-35(18-20-36)33-10-5-3-6-11-33)30-47(53-48)38-15-9-14-37(27-38)34-12-7-4-8-13-34/h3-30H,1-2H3
• InChIKey: UOPCFCDBQZLJHN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile (CID 170371664) is 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc(-c6ccccc6)c5)n4)ccn3)cc21.

What is the InChIKey of 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile?

The InChIKey is UOPCFCDBQZLJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)43-26-32(31-50)16-22-41(43)42-23-21-39(28-44(42)49)45-29-40(24-25-51-45)48-52-46(36-19-17-35(18-20-36)33-10-5-3-6-11-33)30-47(53-48)38-15-9-14-37(27-38)34-12-7-4-8-13-34/h3-30H,1-2H3.

What are the key properties of 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile?

9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile has a molecular weight of 678.84 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile is sourced from PubChem (CID 170371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).