CID 87703130

C62H69Cl2SiZr-3 — CID 87703130

IUPAC—
SMILESCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-15(2)20-12-21(16(3)4)14-22(13-20)25-23(17(5)6)9-8-19-10-18(7)11-24(19)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-17H,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyTTYRAHHFAVPIQM-UHFFFAOYSA-L
MW1004.45 g/mol
LogP18.31
Rot. Bonds8

About CID 87703130

CID 87703130 (PubChem CID 87703130) has the molecular formula C62H69Cl2SiZr-3 and a molecular weight of 1004.45 g/mol.

Molecular Properties

Compound NameCID 87703130
PubChem CID87703130
Molecular FormulaC62H69Cl2SiZr-3
Molecular Weight1004.45 g/mol
Exact Mass1001.36
IUPAC Name—
SMILESCc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-15(2)20-12-21(16(3)4)14-22(13-20)25-23(17(5)6)9-8-19-10-18(7)11-24(19)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-17H,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyTTYRAHHFAVPIQM-UHFFFAOYSA-L
XLogP18.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.45
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 87866285
CID 87866285
CID 87866244
CID 87866244
CID 87702966
CID 87702966
CID 87703792
CID 87703792
CID 87703112
CID 87703112
CID 87703732
CID 87703732
CID 87703181
CID 87703181
CID 87866719
CID 87866719
CID 173229532
CID 173229532
CID 87866437
CID 87866437
CID 87702578
CID 87702578
CID 87866538
CID 87866538

Frequently Asked Questions

What is the IUPAC name of CID 87703130?
The IUPAC name of CID 87703130 (CID 87703130) is not available.
What is the SMILES notation for CID 87703130?
The canonical SMILES for CID 87703130 is Cc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cc1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703130?
The InChIKey is TTYRAHHFAVPIQM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-15(2)20-12-21(16(3)4)14-22(13-20)25-23(17(5)6)9-8-19-10-18(7)11-24(19)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-17H,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703130?
CID 87703130 has a molecular weight of 1004.45 g/mol, XLogP of 18.31, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703130 is sourced from PubChem (CID 87703130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).