CID 135081758

C30H36Cl2Zr — CID 135081758

IUPAC—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C30H36.2ClH.Zr/c1-17(2)23-11-9-19(5)27-15-21(7)25(29(23)27)13-14-26-22(8)16-28-20(6)10-12-24(18(3)4)30(26)28;;;/h9-12,15-18H,13-14H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyNNMJINWDIXKTNT-UHFFFAOYSA-L
MW558.75 g/mol
LogP9.30
Rot. Bonds5

About CID 135081758

CID 135081758 (PubChem CID 135081758) has the molecular formula C30H36Cl2Zr and a molecular weight of 558.75 g/mol.

Molecular Properties

Compound NameCID 135081758
PubChem CID135081758
Molecular FormulaC30H36Cl2Zr
Molecular Weight558.75 g/mol
Exact Mass556.12
IUPAC Name—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C30H36.2ClH.Zr/c1-17(2)23-11-9-19(5)27-15-21(7)25(29(23)27)13-14-26-22(8)16-28-20(6)10-12-24(18(3)4)30(26)28;;;/h9-12,15-18H,13-14H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyNNMJINWDIXKTNT-UHFFFAOYSA-L
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081758?
The IUPAC name of CID 135081758 (CID 135081758) is not available.
What is the SMILES notation for CID 135081758?
The canonical SMILES for CID 135081758 is C[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl.
What is the InChIKey of CID 135081758?
The InChIKey is NNMJINWDIXKTNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H36.2ClH.Zr/c1-17(2)23-11-9-19(5)27-15-21(7)25(29(23)27)13-14-26-22(8)16-28-20(6)10-12-24(18(3)4)30(26)28;;;/h9-12,15-18H,13-14H2,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081758?
CID 135081758 has a molecular weight of 558.75 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081758 is sourced from PubChem (CID 135081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).