CID 172841452

C45H38F6Zr — CID 172841452

IUPAC—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21.C15H8F6.C7H9.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;1-6-3-4-7(2)5-6;/h5-7,10-13H,9H2,1-4H3;1-8H;3-5H,1-2H3;/q-1;;-1;+2
InChIKeyHJFISDFJWBEWKP-UHFFFAOYSA-N
MW784.01 g/mol
LogP12.53
Rot. Bonds2

About CID 172841452

CID 172841452 (PubChem CID 172841452) has the molecular formula C45H38F6Zr and a molecular weight of 784.01 g/mol.

Molecular Properties

Compound NameCID 172841452
PubChem CID172841452
Molecular FormulaC45H38F6Zr
Molecular Weight784.01 g/mol
Exact Mass782.19
IUPAC Name—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21.C15H8F6.C7H9.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;1-6-3-4-7(2)5-6;/h5-7,10-13H,9H2,1-4H3;1-8H;3-5H,1-2H3;/q-1;;-1;+2
InChIKeyHJFISDFJWBEWKP-UHFFFAOYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 512.53
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 172841452?
The IUPAC name of CID 172841452 (CID 172841452) is not available.
What is the SMILES notation for CID 172841452?
The canonical SMILES for CID 172841452 is CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of CID 172841452?
The InChIKey is HJFISDFJWBEWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C15H8F6.C7H9.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;1-6-3-4-7(2)5-6;/h5-7,10-13H,9H2,1-4H3;1-8H;3-5H,1-2H3;/q-1;;-1;+2.
What are the key properties of CID 172841452?
CID 172841452 has a molecular weight of 784.01 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172841452 is sourced from PubChem (CID 172841452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).