(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate

C46H52N2O6 — CID 85388952

About (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate

(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate (PubChem CID 85388952) has the molecular formula C46H52N2O6 and a molecular weight of 728.93 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate
• PubChem CID: 85388952
• Molecular Formula: C46H52N2O6
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.38
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate
• SMILES: CC1CCC(C(C)C)C(OC(=O)Oc2ccc3[nH]c4ccccc4c3c2-c2c(OC(=O)OC3CC(C)CCC3C(C)C)ccc3[nH]c4ccccc4c23)C1
• InChI: InChI=1S/C46H52N2O6/c1-25(2)29-17-15-27(5)23-39(29)53-45(49)51-37-21-19-35-41(31-11-7-9-13-33(31)47-35)43(37)44-38(22-20-36-42(44)32-12-8-10-14-34(32)48-36)52-46(50)54-40-24-28(6)16-18-30(40)26(3)4/h7-14,19-22,25-30,39-40,47-48H,15-18,23-24H2,1-6H3
• InChIKey: SMJNYLNRAVMQTO-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 102.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate (CID 85388952) is (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate is CC1CCC(C(C)C)C(OC(=O)Oc2ccc3[nH]c4ccccc4c3c2-c2c(OC(=O)OC3CC(C)CCC3C(C)C)ccc3[nH]c4ccccc4c23)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate?

The InChIKey is SMJNYLNRAVMQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O6/c1-25(2)29-17-15-27(5)23-39(29)53-45(49)51-37-21-19-35-41(31-11-7-9-13-33(31)47-35)43(37)44-38(22-20-36-42(44)32-12-8-10-14-34(32)48-36)52-46(50)54-40-24-28(6)16-18-30(40)26(3)4/h7-14,19-22,25-30,39-40,47-48H,15-18,23-24H2,1-6H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate?

(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate has a molecular weight of 728.93 g/mol, XLogP of 12.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate is sourced from PubChem (CID 85388952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).