carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)

C34H54Cl2Zr — CID 162276882

IUPACcarbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
SMILESC=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C32H48.2CH3.2ClH.Zr/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7;;;;;/h9,15-18,20-22,25-29H,1,10-14,19H2,2-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyDYNSIZVHKKTPBP-UHFFFAOYSA-L
MW624.94 g/mol
LogP11.61
Rot. Bonds5

About carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)

carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) (PubChem CID 162276882) has the molecular formula C34H54Cl2Zr and a molecular weight of 624.94 g/mol. Its IUPAC name is carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
PubChem CID162276882
Molecular FormulaC34H54Cl2Zr
Molecular Weight624.94 g/mol
Exact Mass622.26
IUPAC Namecarbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
SMILESC=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C32H48.2CH3.2ClH.Zr/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7;;;;;/h9,15-18,20-22,25-29H,1,10-14,19H2,2-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyDYNSIZVHKKTPBP-UHFFFAOYSA-L
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.94
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The IUPAC name of carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) (CID 162276882) is carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+).
What is the SMILES notation for carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The canonical SMILES for carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) is C=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The InChIKey is DYNSIZVHKKTPBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H48.2CH3.2ClH.Zr/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7;;;;;/h9,15-18,20-22,25-29H,1,10-14,19H2,2-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) has a molecular weight of 624.94 g/mol, XLogP of 11.61, 5 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-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) is sourced from PubChem (CID 162276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).