CID 87447459

C55H68Cl2Zr-4 — CID 87447459

IUPAC—
SMILESC=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl
InChIInChI=1S/C23H21.C11H17.2C10H13.CH2.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyCKHCKNCOVSNZAP-UHFFFAOYSA-N
MW891.28 g/mol
LogP15.41
Rot. Bonds1

About CID 87447459

CID 87447459 (PubChem CID 87447459) has the molecular formula C55H68Cl2Zr-4 and a molecular weight of 891.28 g/mol.

Molecular Properties

Compound NameCID 87447459
PubChem CID87447459
Molecular FormulaC55H68Cl2Zr-4
Molecular Weight891.28 g/mol
Exact Mass888.38
IUPAC Name—
SMILESC=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl
InChIInChI=1S/C23H21.C11H17.2C10H13.CH2.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyCKHCKNCOVSNZAP-UHFFFAOYSA-N
XLogP15.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.28
LogP ≤ 515.41
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 87447459?
The IUPAC name of CID 87447459 (CID 87447459) is not available.
What is the SMILES notation for CID 87447459?
The canonical SMILES for CID 87447459 is C=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.
What is the InChIKey of CID 87447459?
The InChIKey is CKHCKNCOVSNZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C11H17.2C10H13.CH2.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87447459?
CID 87447459 has a molecular weight of 891.28 g/mol, XLogP of 15.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447459 is sourced from PubChem (CID 87447459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).