carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane

C47H66Cl2Zr — CID 162270926

About carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane

carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane (PubChem CID 162270926) has the molecular formula C47H66Cl2Zr and a molecular weight of 793.17 g/mol. Its IUPAC name is carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane.

Molecular Properties

• Compound Name: carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane
• PubChem CID: 162270926
• Molecular Formula: C47H66Cl2Zr
• Molecular Weight: 793.17 g/mol
• Exact Mass: 790.36
• IUPAC Name: carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane
• SMILES: C.C=CCCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C44H56.CH4.2CH3.2ClH.Zr/c1-8-9-12-17-31-22-23-36(28-31)44(32-18-13-10-14-19-32,33-20-15-11-16-21-33)41-39-29-34(42(2,3)4)24-26-37(39)38-27-25-35(30-40(38)41)43(5,6)7;;;;;;/h8,10-11,13-16,18-21,24-27,29-31,36-41H,1,9,12,17,22-23,28H2,2-7H3;1H4;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
• InChIKey: DBBJYLYZGWXLEJ-UHFFFAOYSA-L
• XLogP: 14.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.17
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane?

The IUPAC name of carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane (CID 162270926) is carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane.

What is the SMILES notation for carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane?

The canonical SMILES for carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane is C.C=CCCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane?

The InChIKey is DBBJYLYZGWXLEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H56.CH4.2CH3.2ClH.Zr/c1-8-9-12-17-31-22-23-36(28-31)44(32-18-13-10-14-19-32,33-20-15-11-16-21-33)41-39-29-34(42(2,3)4)24-26-37(39)38-27-25-35(30-40(38)41)43(5,6)7;;;;;;/h8,10-11,13-16,18-21,24-27,29-31,36-41H,1,9,12,17,22-23,28H2,2-7H3;1H4;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.

What are the key properties of carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane?

carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane has a molecular weight of 793.17 g/mol, XLogP of 14.84, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane is sourced from PubChem (CID 162270926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).