CID 174015503

C54H43BN3S — CID 174015503

IUPAC—
SMILESCC1(C)c2ccccc2Sc2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)c(Nc3ccccc3)cc21
InChIInChI=1S/C54H43BN3S/c1-53(2)41-25-14-16-29-47(41)58-48-32-38(57(36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-40(51(48)55-45-28-18-27-43(53)52(45)58)39-33-50-44(34-46(39)56-35-19-8-5-9-20-35)54(3,4)42-26-15-17-30-49(42)59-50/h5-34,56H,1-4H3
InChIKeyRHAWZXSPUIUVSG-UHFFFAOYSA-N
MW776.84 g/mol
LogP13.44
Rot. Bonds6

About CID 174015503

CID 174015503 (PubChem CID 174015503) has the molecular formula C54H43BN3S and a molecular weight of 776.84 g/mol.

Molecular Properties

Compound NameCID 174015503
PubChem CID174015503
Molecular FormulaC54H43BN3S
Molecular Weight776.84 g/mol
Exact Mass776.33
IUPAC Name—
SMILESCC1(C)c2ccccc2Sc2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)c(Nc3ccccc3)cc21
InChIInChI=1S/C54H43BN3S/c1-53(2)41-25-14-16-29-47(41)58-48-32-38(57(36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-40(51(48)55-45-28-18-27-43(53)52(45)58)39-33-50-44(34-46(39)56-35-19-8-5-9-20-35)54(3,4)42-26-15-17-30-49(42)59-50/h5-34,56H,1-4H3
InChIKeyRHAWZXSPUIUVSG-UHFFFAOYSA-N
XLogP13.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.84
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174113523
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CID 174017976
CID 174018468
CID 174018468
CID 174127386
CID 174127386
CID 174016956
CID 174016956
CID 174017585
CID 174017585
CID 174017495
CID 174017495
CID 174017549
CID 174017549
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CID 174014459

Frequently Asked Questions

What is the IUPAC name of CID 174015503?
The IUPAC name of CID 174015503 (CID 174015503) is not available.
What is the SMILES notation for CID 174015503?
The canonical SMILES for CID 174015503 is CC1(C)c2ccccc2Sc2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)c(Nc3ccccc3)cc21.
What is the InChIKey of CID 174015503?
The InChIKey is RHAWZXSPUIUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43BN3S/c1-53(2)41-25-14-16-29-47(41)58-48-32-38(57(36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-40(51(48)55-45-28-18-27-43(53)52(45)58)39-33-50-44(34-46(39)56-35-19-8-5-9-20-35)54(3,4)42-26-15-17-30-49(42)59-50/h5-34,56H,1-4H3.
What are the key properties of CID 174015503?
CID 174015503 has a molecular weight of 776.84 g/mol, XLogP of 13.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015503 is sourced from PubChem (CID 174015503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).