CID 87465831

C45H43Cl2FZr-2 — CID 87465831

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1=[C-]C(C)C=C1c1ccccc1.Fc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H13.C7H5F.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;3-7,9-10H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLOYNLUHPXSDNAF-UHFFFAOYSA-L
MW764.97 g/mol
LogP5.45
Rot. Bonds2

About CID 87465831

CID 87465831 (PubChem CID 87465831) has the molecular formula C45H43Cl2FZr-2 and a molecular weight of 764.97 g/mol.

Molecular Properties

Compound NameCID 87465831
PubChem CID87465831
Molecular FormulaC45H43Cl2FZr-2
Molecular Weight764.97 g/mol
Exact Mass762.18
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1=[C-]C(C)C=C1c1ccccc1.Fc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H13.C7H5F.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;3-7,9-10H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLOYNLUHPXSDNAF-UHFFFAOYSA-L
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 55.45
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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Related Compounds

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1~9~,1~9~,2~9~,2~9~,3~9~,3~9~-Hexamethyl-1~9~H,2~9~H,3~9~H-1~2~,2~2~:2~7~,3~2~-terfluorene
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Cyclophane
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9,9,9',9',9'',9'',9''',9''',9'''',9''''-Decakis(hexyl)-2,7';2',7'', 2'',7''';2''',7''''-pentafluorene
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2-[2-(9,9-Diethylfluoren-2-yl)-4,5-difluorophenyl]-9,9-diethylfluorene
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2,2,3,3-Tetrakis(4-fluorophenyl)tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
CID 102277148
2,2-Bis(4-fluorophenyl)-3,3-bis(4-methylphenyl)tetracyclo[5.5.2.04,13.010,14]tetradeca-1(12),4(13),5,7(14),10-pentaene
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Frequently Asked Questions

What is the IUPAC name of CID 87465831?
The IUPAC name of CID 87465831 (CID 87465831) is not available.
What is the SMILES notation for CID 87465831?
The canonical SMILES for CID 87465831 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1=[C-]C(C)C=C1c1ccccc1.Fc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87465831?
The InChIKey is LOYNLUHPXSDNAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C13H13.C7H5F.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;3-7,9-10H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87465831?
CID 87465831 has a molecular weight of 764.97 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87465831 is sourced from PubChem (CID 87465831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).