CID 14645954

C38H34N4O2 — CID 14645954

IUPAC—
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc4ccc5c(c4cc13)N=CC1(O5)N(C)c3ccccc3C1(C)C)O2
InChIInChI=1S/C38H34N4O2/c1-35(2)27-11-7-9-13-29(27)41(5)37(35)21-39-33-25-20-26-24(19-23(25)15-17-31(33)43-37)16-18-32-34(26)40-22-38(44-32)36(3,4)28-12-8-10-14-30(28)42(38)6/h7-22H,1-6H3
InChIKeyHNKRZAKZKFTTOP-UHFFFAOYSA-N
MW578.72 g/mol
LogP8.43
Rot. Bonds

About CID 14645954

CID 14645954 (PubChem CID 14645954) has the molecular formula C38H34N4O2 and a molecular weight of 578.72 g/mol.

Molecular Properties

Compound NameCID 14645954
PubChem CID14645954
Molecular FormulaC38H34N4O2
Molecular Weight578.72 g/mol
Exact Mass578.27
IUPAC Name—
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc4ccc5c(c4cc13)N=CC1(O5)N(C)c3ccccc3C1(C)C)O2
InChIInChI=1S/C38H34N4O2/c1-35(2)27-11-7-9-13-29(27)41(5)37(35)21-39-33-25-20-26-24(19-23(25)15-17-31(33)43-37)16-18-32-34(26)40-22-38(44-32)36(3,4)28-12-8-10-14-30(28)42(38)6/h7-22H,1-6H3
InChIKeyHNKRZAKZKFTTOP-UHFFFAOYSA-N
XLogP8.43
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 14645954?
The IUPAC name of CID 14645954 (CID 14645954) is not available.
What is the SMILES notation for CID 14645954?
The canonical SMILES for CID 14645954 is CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc4ccc5c(c4cc13)N=CC1(O5)N(C)c3ccccc3C1(C)C)O2.
What is the InChIKey of CID 14645954?
The InChIKey is HNKRZAKZKFTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O2/c1-35(2)27-11-7-9-13-29(27)41(5)37(35)21-39-33-25-20-26-24(19-23(25)15-17-31(33)43-37)16-18-32-34(26)40-22-38(44-32)36(3,4)28-12-8-10-14-30(28)42(38)6/h7-22H,1-6H3.
What are the key properties of CID 14645954?
CID 14645954 has a molecular weight of 578.72 g/mol, XLogP of 8.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 14645954 is sourced from PubChem (CID 14645954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).