carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))

C92H124Cl4Zr2 — CID 162279296

IUPACcarbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C(c1ccccc1)(c1ccccc1)C1CCCC1.Cc1ccc(C(c2ccc(C)cc2)(C2CCCC2)C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C49H64.C39H48.4CH3.4ClH.2Zr/c1-31-15-19-34(20-16-31)49(33-13-11-12-14-33,35-21-17-32(2)18-22-35)44-38-29-42-40(45(3,4)23-25-47(42,7)8)27-36(38)37-28-41-43(30-39(37)44)48(9,10)26-24-46(41,5)6;1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28;;;;;;;;;;/h15-22,27-30,33,36-39,44H,11-14,23-26H2,1-10H3;7-12,15-18,21-26,29,32-36H,13-14,19-20H2,1-6H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4
InChIKeyMIOYETPLHIAURG-UHFFFAOYSA-J
MW1554.26 g/mol
LogP28.20
Rot. Bonds8

About carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))

carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) (PubChem CID 162279296) has the molecular formula C92H124Cl4Zr2 and a molecular weight of 1554.26 g/mol. Its IUPAC name is carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)).

Molecular Properties

Compound Namecarbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
PubChem CID162279296
Molecular FormulaC92H124Cl4Zr2
Molecular Weight1554.26 g/mol
Exact Mass1548.66
IUPAC Namecarbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C(c1ccccc1)(c1ccccc1)C1CCCC1.Cc1ccc(C(c2ccc(C)cc2)(C2CCCC2)C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C49H64.C39H48.4CH3.4ClH.2Zr/c1-31-15-19-34(20-16-31)49(33-13-11-12-14-33,35-21-17-32(2)18-22-35)44-38-29-42-40(45(3,4)23-25-47(42,7)8)27-36(38)37-28-41-43(30-39(37)44)48(9,10)26-24-46(41,5)6;1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28;;;;;;;;;;/h15-22,27-30,33,36-39,44H,11-14,23-26H2,1-10H3;7-12,15-18,21-26,29,32-36H,13-14,19-20H2,1-6H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4
InChIKeyMIOYETPLHIAURG-UHFFFAOYSA-J
XLogP28.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.26
LogP ≤ 528.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?
The IUPAC name of carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) (CID 162279296) is carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)).
What is the SMILES notation for carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?
The canonical SMILES for carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) is CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C(c1ccccc1)(c1ccccc1)C1CCCC1.Cc1ccc(C(c2ccc(C)cc2)(C2CCCC2)C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)cc1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?
The InChIKey is MIOYETPLHIAURG-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H64.C39H48.4CH3.4ClH.2Zr/c1-31-15-19-34(20-16-31)49(33-13-11-12-14-33,35-21-17-32(2)18-22-35)44-38-29-42-40(45(3,4)23-25-47(42,7)8)27-36(38)37-28-41-43(30-39(37)44)48(9,10)26-24-46(41,5)6;1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28;;;;;;;;;;/h15-22,27-30,33,36-39,44H,11-14,23-26H2,1-10H3;7-12,15-18,21-26,29,32-36H,13-14,19-20H2,1-6H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4.
What are the key properties of carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?
carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) has a molecular weight of 1554.26 g/mol, XLogP of 28.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) is sourced from PubChem (CID 162279296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).