CID 174018128

C53H35BNOS — CID 174018128

IUPAC—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4cc3-c3cc4c(oc5ccccc54)c4c3[B]c3cccc5c3C4Cc3c-5sc4ccccc34)cc21
InChIInChI=1S/C53H35BNOS/c1-53(2)42-18-8-5-14-32(42)33-23-22-31(26-43(33)53)55-45-25-30-13-4-3-12-29(30)24-37(45)38-27-39-34-15-6-9-20-46(34)56-51(39)49-41-28-40-35-16-7-10-21-47(35)57-52(40)36-17-11-19-44(48(36)41)54-50(38)49/h3-27,41,55H,28H2,1-2H3
InChIKeyIVCYFAYOMCFVSY-UHFFFAOYSA-N
MW744.75 g/mol
LogP12.99
Rot. Bonds3

About CID 174018128

CID 174018128 (PubChem CID 174018128) has the molecular formula C53H35BNOS and a molecular weight of 744.75 g/mol.

Molecular Properties

Compound NameCID 174018128
PubChem CID174018128
Molecular FormulaC53H35BNOS
Molecular Weight744.75 g/mol
Exact Mass744.25
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4cc3-c3cc4c(oc5ccccc54)c4c3[B]c3cccc5c3C4Cc3c-5sc4ccccc34)cc21
InChIInChI=1S/C53H35BNOS/c1-53(2)42-18-8-5-14-32(42)33-23-22-31(26-43(33)53)55-45-25-30-13-4-3-12-29(30)24-37(45)38-27-39-34-15-6-9-20-46(34)56-51(39)49-41-28-40-35-16-7-10-21-47(35)57-52(40)36-17-11-19-44(48(36)41)54-50(38)49/h3-27,41,55H,28H2,1-2H3
InChIKeyIVCYFAYOMCFVSY-UHFFFAOYSA-N
XLogP12.99
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174018580
CID 174018580
CID 174018290
CID 174018290
CID 174127828
CID 174127828
N-(1-dibenzofuran-2-ylnaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 156522410
CID 174132926
CID 174132926
CID 174122322
CID 174122322
N-(9,9-dimethylfluoren-2-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 166647190
CID 174119886
CID 174119886
CID 174128698
CID 174128698
N-(9,9-dimethylfluoren-2-yl)-6-(9-methylfluoren-9-yl)dibenzofuran-3-amine
CID 169022367
CID 174018386
CID 174018386
CID 174016334
CID 174016334

Frequently Asked Questions

What is the IUPAC name of CID 174018128?
The IUPAC name of CID 174018128 (CID 174018128) is not available.
What is the SMILES notation for CID 174018128?
The canonical SMILES for CID 174018128 is CC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4cc3-c3cc4c(oc5ccccc54)c4c3[B]c3cccc5c3C4Cc3c-5sc4ccccc34)cc21.
What is the InChIKey of CID 174018128?
The InChIKey is IVCYFAYOMCFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35BNOS/c1-53(2)42-18-8-5-14-32(42)33-23-22-31(26-43(33)53)55-45-25-30-13-4-3-12-29(30)24-37(45)38-27-39-34-15-6-9-20-46(34)56-51(39)49-41-28-40-35-16-7-10-21-47(35)57-52(40)36-17-11-19-44(48(36)41)54-50(38)49/h3-27,41,55H,28H2,1-2H3.
What are the key properties of CID 174018128?
CID 174018128 has a molecular weight of 744.75 g/mol, XLogP of 12.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018128 is sourced from PubChem (CID 174018128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).