2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C46H54N4O — CID 153416295

About 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153416295) has the molecular formula C46H54N4O and a molecular weight of 678.97 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 153416295
• Molecular Formula: C46H54N4O
• Molecular Weight: 678.97 g/mol
• Exact Mass: 678.43
• IUPAC Name: 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: CC1=CCC[C@H](C)C1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)C)c2)c1C(C)(C)C
• InChI: InChI=1S/C46H54N4O/c1-28(2)22-33-20-21-47-42(23-33)49-40-17-12-11-16-38(40)39-19-18-36(27-41(39)49)51-37-25-34(29(3)4)24-35(26-37)50-45(46(8,9)10)44(32(7)48-50)43-30(5)14-13-15-31(43)6/h11-12,14,16-21,23-29,31,43H,13,15,22H2,1-10H3/t31-,43?/m0/s1
• InChIKey: KNPQYPNIOFAGHP-OAKQUNKWSA-N
• XLogP: 12.54
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.97
LogP ≤ 5	12.54
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-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153416295) is 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is CC1=CCC[C@H](C)C1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)C)c2)c1C(C)(C)C.

What is the InChIKey of 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is KNPQYPNIOFAGHP-OAKQUNKWSA-N. The full InChI is InChI=1S/C46H54N4O/c1-28(2)22-33-20-21-47-42(23-33)49-40-17-12-11-16-38(40)39-19-18-36(27-41(39)49)51-37-25-34(29(3)4)24-35(26-37)50-45(46(8,9)10)44(32(7)48-50)43-30(5)14-13-15-31(43)6/h11-12,14,16-21,23-29,31,43H,13,15,22H2,1-10H3/t31-,43?/m0/s1.

What are the key properties of 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 678.97 g/mol, XLogP of 12.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153416295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).