CID 174064740

C38H41B2NO — CID 174064740

IUPAC—
SMILES[B]c1nc2c3c(cc4cccc(CC(C)(C)C)c4c3c1[B])Oc1c-2cc2cc(CC(C)(C)C)ccc2c1CC(C)(C)C
InChIInChI=1S/C38H41B2NO/c1-36(2,3)18-21-13-14-25-24(15-21)16-26-33-30-28(42-34(26)27(25)20-38(7,8)9)17-22-11-10-12-23(19-37(4,5)6)29(22)31(30)32(39)35(40)41-33/h10-17H,18-20H2,1-9H3
InChIKeyIGQZKQNCYIDUNO-UHFFFAOYSA-N
MW549.38 g/mol
LogP8.67
Rot. Bonds3

About CID 174064740

CID 174064740 (PubChem CID 174064740) has the molecular formula C38H41B2NO and a molecular weight of 549.38 g/mol.

Molecular Properties

Compound NameCID 174064740
PubChem CID174064740
Molecular FormulaC38H41B2NO
Molecular Weight549.38 g/mol
Exact Mass549.34
IUPAC Name—
SMILES[B]c1nc2c3c(cc4cccc(CC(C)(C)C)c4c3c1[B])Oc1c-2cc2cc(CC(C)(C)C)ccc2c1CC(C)(C)C
InChIInChI=1S/C38H41B2NO/c1-36(2,3)18-21-13-14-25-24(15-21)16-26-33-30-28(42-34(26)27(25)20-38(7,8)9)17-22-11-10-12-23(19-37(4,5)6)29(22)31(30)32(39)35(40)41-33/h10-17H,18-20H2,1-9H3
InChIKeyIGQZKQNCYIDUNO-UHFFFAOYSA-N
XLogP8.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174064740?
The IUPAC name of CID 174064740 (CID 174064740) is not available.
What is the SMILES notation for CID 174064740?
The canonical SMILES for CID 174064740 is [B]c1nc2c3c(cc4cccc(CC(C)(C)C)c4c3c1[B])Oc1c-2cc2cc(CC(C)(C)C)ccc2c1CC(C)(C)C.
What is the InChIKey of CID 174064740?
The InChIKey is IGQZKQNCYIDUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41B2NO/c1-36(2,3)18-21-13-14-25-24(15-21)16-26-33-30-28(42-34(26)27(25)20-38(7,8)9)17-22-11-10-12-23(19-37(4,5)6)29(22)31(30)32(39)35(40)41-33/h10-17H,18-20H2,1-9H3.
What are the key properties of CID 174064740?
CID 174064740 has a molecular weight of 549.38 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064740 is sourced from PubChem (CID 174064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).