2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C39H40N4O — CID 153416015

About 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153416015) has the molecular formula C39H40N4O and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 153416015
• Molecular Formula: C39H40N4O
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CC1=CCC[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C39H40N4O/c1-24(2)29-19-20-40-37(21-29)42-35-16-8-7-15-33(35)34-18-17-32(23-36(34)42)44-31-14-10-13-30(22-31)43-28(6)39(27(5)41-43)38-25(3)11-9-12-26(38)4/h7-8,10-11,13-24,26,38H,9,12H2,1-6H3/t26-,38?/m0/s1
• InChIKey: BWLCOCGREVGCKN-MQCYKSAASA-N
• XLogP: 10.36
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153416015) is 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC1=CCC[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1C.

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

The InChIKey is BWLCOCGREVGCKN-MQCYKSAASA-N. The full InChI is InChI=1S/C39H40N4O/c1-24(2)29-19-20-40-37(21-29)42-35-16-8-7-15-33(35)34-18-17-32(23-36(34)42)44-31-14-10-13-30(22-31)43-28(6)39(27(5)41-43)38-25(3)11-9-12-26(38)4/h7-8,10-11,13-24,26,38H,9,12H2,1-6H3/t26-,38?/m0/s1.

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

2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 580.78 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).