CID 135085126

C38H50Cl2Zr — CID 135085126

IUPAC—
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19?;;;/m11.../s1
InChIKeyPJPPWEIHGLZWBM-XESRDLNCSA-L
MW668.95 g/mol
LogP11.31
Rot. Bonds4

About CID 135085126

CID 135085126 (PubChem CID 135085126) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol.

Molecular Properties

Compound NameCID 135085126
PubChem CID135085126
Molecular FormulaC38H50Cl2Zr
Molecular Weight668.95 g/mol
Exact Mass666.23
IUPAC Name—
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19?;;;/m11.../s1
InChIKeyPJPPWEIHGLZWBM-XESRDLNCSA-L
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135085126?
The IUPAC name of CID 135085126 (CID 135085126) is not available.
What is the SMILES notation for CID 135085126?
The canonical SMILES for CID 135085126 is CC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)CC1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl.
What is the InChIKey of CID 135085126?
The InChIKey is PJPPWEIHGLZWBM-XESRDLNCSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19?;;;/m11.../s1.
What are the key properties of CID 135085126?
CID 135085126 has a molecular weight of 668.95 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135085126 is sourced from PubChem (CID 135085126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).