CID 123870364

C45H34BN2O3S — CID 123870364

IUPAC—
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=CC=C(c4ccc(-c5ccc(-c6nc7cc(C)ccc7s6)cc5)cc4C=O)[B]3)cc2)cc1
InChIInChI=1S/C45H34BN2O3S/c1-29-4-25-44-43(26-29)47-45(52-44)32-7-5-30(6-8-32)33-11-22-40(34(27-33)28-49)42-24-23-41(46-42)31-9-12-35(13-10-31)48(36-14-18-38(50-2)19-15-36)37-16-20-39(51-3)21-17-37/h4-28H,1-3H3
InChIKeyGEGFSBQUUAYBHV-UHFFFAOYSA-N
MW693.66 g/mol
LogP11.34
Rot. Bonds10

About CID 123870364

CID 123870364 (PubChem CID 123870364) has the molecular formula C45H34BN2O3S and a molecular weight of 693.66 g/mol.

Molecular Properties

Compound NameCID 123870364
PubChem CID123870364
Molecular FormulaC45H34BN2O3S
Molecular Weight693.66 g/mol
Exact Mass693.24
IUPAC Name—
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=CC=C(c4ccc(-c5ccc(-c6nc7cc(C)ccc7s6)cc5)cc4C=O)[B]3)cc2)cc1
InChIInChI=1S/C45H34BN2O3S/c1-29-4-25-44-43(26-29)47-45(52-44)32-7-5-30(6-8-32)33-11-22-40(34(27-33)28-49)42-24-23-41(46-42)31-9-12-35(13-10-31)48(36-14-18-38(50-2)19-15-36)37-16-20-39(51-3)21-17-37/h4-28H,1-3H3
InChIKeyGEGFSBQUUAYBHV-UHFFFAOYSA-N
XLogP11.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123870364?
The IUPAC name of CID 123870364 (CID 123870364) is not available.
What is the SMILES notation for CID 123870364?
The canonical SMILES for CID 123870364 is COc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=CC=C(c4ccc(-c5ccc(-c6nc7cc(C)ccc7s6)cc5)cc4C=O)[B]3)cc2)cc1.
What is the InChIKey of CID 123870364?
The InChIKey is GEGFSBQUUAYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34BN2O3S/c1-29-4-25-44-43(26-29)47-45(52-44)32-7-5-30(6-8-32)33-11-22-40(34(27-33)28-49)42-24-23-41(46-42)31-9-12-35(13-10-31)48(36-14-18-38(50-2)19-15-36)37-16-20-39(51-3)21-17-37/h4-28H,1-3H3.
What are the key properties of CID 123870364?
CID 123870364 has a molecular weight of 693.66 g/mol, XLogP of 11.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123870364 is sourced from PubChem (CID 123870364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).