CID 87547923

C47H60ClZr-3 — CID 87547923

IUPAC—
SMILESCC(=[Zr])c1ccccc1.CC1=[C-]CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-]
InChIInChI=1S/C29H37.C10H15.C8H8.ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7H,6H2,1-4H3;3-7H,1H3;1H;/q2*-1;;;/p-1
InChIKeyYVEXRVYJYFXWOH-UHFFFAOYSA-M
MW751.67 g/mol
LogP9.86
Rot. Bonds1

About CID 87547923

CID 87547923 (PubChem CID 87547923) has the molecular formula C47H60ClZr-3 and a molecular weight of 751.67 g/mol.

Molecular Properties

Compound NameCID 87547923
PubChem CID87547923
Molecular FormulaC47H60ClZr-3
Molecular Weight751.67 g/mol
Exact Mass749.34
IUPAC Name—
SMILESCC(=[Zr])c1ccccc1.CC1=[C-]CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-]
InChIInChI=1S/C29H37.C10H15.C8H8.ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7H,6H2,1-4H3;3-7H,1H3;1H;/q2*-1;;;/p-1
InChIKeyYVEXRVYJYFXWOH-UHFFFAOYSA-M
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.67
LogP ≤ 59.86
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 87547923?
The IUPAC name of CID 87547923 (CID 87547923) is not available.
What is the SMILES notation for CID 87547923?
The canonical SMILES for CID 87547923 is CC(=[Zr])c1ccccc1.CC1=[C-]CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].
What is the InChIKey of CID 87547923?
The InChIKey is YVEXRVYJYFXWOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37.C10H15.C8H8.ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7H,6H2,1-4H3;3-7H,1H3;1H;/q2*-1;;;/p-1.
What are the key properties of CID 87547923?
CID 87547923 has a molecular weight of 751.67 g/mol, XLogP of 9.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87547923 is sourced from PubChem (CID 87547923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).