2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C47H48N4O2 — CID 153442710

About 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 153442710) has the molecular formula C47H48N4O2 and a molecular weight of 700.93 g/mol. Its IUPAC name is 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 153442710
• Molecular Formula: C47H48N4O2
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.38
• IUPAC Name: 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: COc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C6CCCCC6)c(-c6c(C)cccc6C)c5C5CCCCC5)c4)cc32)c1
• InChI: InChI=1S/C47H48N4O2/c1-31-14-12-15-32(2)44(31)45-46(33-16-6-4-7-17-33)49-51(47(45)34-18-8-5-9-19-34)35-20-13-21-37(28-35)53-38-24-25-40-39-22-10-11-23-41(39)50(42(40)29-38)43-30-36(52-3)26-27-48-43/h10-15,20-30,33-34H,4-9,16-19H2,1-3H3
• InChIKey: KFDLRPYBEJOODF-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 153442710) is 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is COc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C6CCCCC6)c(-c6c(C)cccc6C)c5C5CCCCC5)c4)cc32)c1.

What is the InChIKey of 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The InChIKey is KFDLRPYBEJOODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O2/c1-31-14-12-15-32(2)44(31)45-46(33-16-6-4-7-17-33)49-51(47(45)34-18-8-5-9-19-34)35-20-13-21-37(28-35)53-38-24-25-40-39-22-10-11-23-41(39)50(42(40)29-38)43-30-36(52-3)26-27-48-43/h10-15,20-30,33-34H,4-9,16-19H2,1-3H3.

What are the key properties of 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 700.93 g/mol, XLogP of 12.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-dicyclohexyl-4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 153442710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).