2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C48H42N4O2 — CID 157108878

About 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 157108878) has the molecular formula C48H42N4O2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 157108878
• Molecular Formula: C48H42N4O2
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.33
• IUPAC Name: 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: COc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C)cc(-n5nc(C)c([C@@H]6C(c7ccccc7)=CCC[C@@H]6c6ccccc6)c5C)c4)cc32)c1
• InChI: InChI=1S/C48H42N4O2/c1-31-26-36(52-33(3)47(32(2)50-52)48-40(34-14-7-5-8-15-34)19-13-20-41(48)35-16-9-6-10-17-35)28-39(27-31)54-38-22-23-43-42-18-11-12-21-44(42)51(45(43)29-38)46-30-37(53-4)24-25-49-46/h5-12,14-19,21-30,41,48H,13,20H2,1-4H3/t41-,48-/m1/s1
• InChIKey: LZRSVNBHDRNOTH-DHJZLKEGSA-N
• XLogP: 11.84
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 157108878) is 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is COc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C)cc(-n5nc(C)c([C@@H]6C(c7ccccc7)=CCC[C@@H]6c6ccccc6)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The InChIKey is LZRSVNBHDRNOTH-DHJZLKEGSA-N. The full InChI is InChI=1S/C48H42N4O2/c1-31-26-36(52-33(3)47(32(2)50-52)48-40(34-14-7-5-8-15-34)19-13-20-41(48)35-16-9-6-10-17-35)28-39(27-31)54-38-22-23-43-42-18-11-12-21-44(42)51(45(43)29-38)46-30-37(53-4)24-25-49-46/h5-12,14-19,21-30,41,48H,13,20H2,1-4H3/t41-,48-/m1/s1.

What are the key properties of 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 706.89 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,6S)-2,6-diphenylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 157108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).