CID 135046667

C25H35NOTi — CID 135046667

IUPAC—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=[Ti].c1ccncc1
InChIInChI=1S/2C10H15.C5H5N.O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-6-5-3-1;;/h2*1-5H3;1-5H;;
InChIKeyPAHCPYMMYMUZQL-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.90
Rot. Bonds

About CID 135046667

CID 135046667 (PubChem CID 135046667) has the molecular formula C25H35NOTi and a molecular weight of 413.43 g/mol.

Molecular Properties

Compound NameCID 135046667
PubChem CID135046667
Molecular FormulaC25H35NOTi
Molecular Weight413.43 g/mol
Exact Mass413.22
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=[Ti].c1ccncc1
InChIInChI=1S/2C10H15.C5H5N.O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-6-5-3-1;;/h2*1-5H3;1-5H;;
InChIKeyPAHCPYMMYMUZQL-UHFFFAOYSA-N
XLogP6.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 135046667?
The IUPAC name of CID 135046667 (CID 135046667) is not available.
What is the SMILES notation for CID 135046667?
The canonical SMILES for CID 135046667 is C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=[Ti].c1ccncc1.
What is the InChIKey of CID 135046667?
The InChIKey is PAHCPYMMYMUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.C5H5N.O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-6-5-3-1;;/h2*1-5H3;1-5H;;.
What are the key properties of CID 135046667?
CID 135046667 has a molecular weight of 413.43 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046667 is sourced from PubChem (CID 135046667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).