CID 174016268

C58H36BN2O4 — CID 174016268

IUPAC—
SMILES[B]1c2cc3c(cc2N(c2ccc4c(c2)Oc2ccccc2O4)c2cc(-c4ccccc4)cc(-c4ccc5ccccc5c4Nc4ccc(-c5ccccc5)cc4)c21)Oc1ccccc1O3
InChIInChI=1S/C58H36BN2O4/c1-3-13-36(14-4-1)38-23-26-41(27-24-38)60-58-43-18-8-7-17-39(43)25-29-44(58)45-31-40(37-15-5-2-6-16-37)32-48-57(45)59-46-34-55-56(65-52-22-12-11-21-51(52)64-55)35-47(46)61(48)42-28-30-53-54(33-42)63-50-20-10-9-19-49(50)62-53/h1-35,60H
InChIKeyWRBBQVHLKTXPNS-UHFFFAOYSA-N
MW835.75 g/mol
LogP14.82
Rot. Bonds6

About CID 174016268

CID 174016268 (PubChem CID 174016268) has the molecular formula C58H36BN2O4 and a molecular weight of 835.75 g/mol.

Molecular Properties

Compound NameCID 174016268
PubChem CID174016268
Molecular FormulaC58H36BN2O4
Molecular Weight835.75 g/mol
Exact Mass835.28
IUPAC Name—
SMILES[B]1c2cc3c(cc2N(c2ccc4c(c2)Oc2ccccc2O4)c2cc(-c4ccccc4)cc(-c4ccc5ccccc5c4Nc4ccc(-c5ccccc5)cc4)c21)Oc1ccccc1O3
InChIInChI=1S/C58H36BN2O4/c1-3-13-36(14-4-1)38-23-26-41(27-24-38)60-58-43-18-8-7-17-39(43)25-29-44(58)45-31-40(37-15-5-2-6-16-37)32-48-57(45)59-46-34-55-56(65-52-22-12-11-21-51(52)64-55)35-47(46)61(48)42-28-30-53-54(33-42)63-50-20-10-9-19-49(50)62-53/h1-35,60H
InChIKeyWRBBQVHLKTXPNS-UHFFFAOYSA-N
XLogP14.82
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.75
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174018606
CID 174018606
CID 174018061
CID 174018061
CID 174018064
CID 174018064
CID 174017886
CID 174017886
N-[4-[4-(4-bromophenyl)phenyl]phenyl]-2-phenylnaphthalen-1-amine
CID 68968877
CID 174018047
CID 174018047
CID 174017130
CID 174017130
CID 174014523
CID 174014523
CID 174127377
CID 174127377
CID 174014927
CID 174014927
CID 174017976
CID 174017976
7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine
CID 155791009

Frequently Asked Questions

What is the IUPAC name of CID 174016268?
The IUPAC name of CID 174016268 (CID 174016268) is not available.
What is the SMILES notation for CID 174016268?
The canonical SMILES for CID 174016268 is [B]1c2cc3c(cc2N(c2ccc4c(c2)Oc2ccccc2O4)c2cc(-c4ccccc4)cc(-c4ccc5ccccc5c4Nc4ccc(-c5ccccc5)cc4)c21)Oc1ccccc1O3.
What is the InChIKey of CID 174016268?
The InChIKey is WRBBQVHLKTXPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36BN2O4/c1-3-13-36(14-4-1)38-23-26-41(27-24-38)60-58-43-18-8-7-17-39(43)25-29-44(58)45-31-40(37-15-5-2-6-16-37)32-48-57(45)59-46-34-55-56(65-52-22-12-11-21-51(52)64-55)35-47(46)61(48)42-28-30-53-54(33-42)63-50-20-10-9-19-49(50)62-53/h1-35,60H.
What are the key properties of CID 174016268?
CID 174016268 has a molecular weight of 835.75 g/mol, XLogP of 14.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016268 is sourced from PubChem (CID 174016268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).