CID 87448479

C49H46Cl2F6Zr-2 — CID 87448479

IUPAC—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C15H8F6.C11H17.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5-13H,1-4H3;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGHAKZXCULQPUPB-UHFFFAOYSA-L
MW911.02 g/mol
LogP8.53
Rot. Bonds3

About CID 87448479

CID 87448479 (PubChem CID 87448479) has the molecular formula C49H46Cl2F6Zr-2 and a molecular weight of 911.02 g/mol.

Molecular Properties

Compound NameCID 87448479
PubChem CID87448479
Molecular FormulaC49H46Cl2F6Zr-2
Molecular Weight911.02 g/mol
Exact Mass908.19
IUPAC Name—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C15H8F6.C11H17.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5-13H,1-4H3;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGHAKZXCULQPUPB-UHFFFAOYSA-L
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87448479?
The IUPAC name of CID 87448479 (CID 87448479) is not available.
What is the SMILES notation for CID 87448479?
The canonical SMILES for CID 87448479 is CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87448479?
The InChIKey is GHAKZXCULQPUPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C15H8F6.C11H17.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5-13H,1-4H3;1-8H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448479?
CID 87448479 has a molecular weight of 911.02 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448479 is sourced from PubChem (CID 87448479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).