CID 174072821

C45H18B11N3S — CID 174072821

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([B])c3sc4c([B])c([B])c([B])c([B])c4c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3S/c46-30-25(27-31(47)35(51)38(54)36(52)32(27)48)26-28-33(49)37(53)39(55)40(56)42(28)60-41(26)34(50)29(30)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
InChIKeyMKZNICYXJRGFLL-UHFFFAOYSA-N
MW751.66 g/mol
LogP-1.03
Rot. Bonds6

About CID 174072821

CID 174072821 (PubChem CID 174072821) has the molecular formula C45H18B11N3S and a molecular weight of 751.66 g/mol.

Molecular Properties

Compound NameCID 174072821
PubChem CID174072821
Molecular FormulaC45H18B11N3S
Molecular Weight751.66 g/mol
Exact Mass753.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([B])c3sc4c([B])c([B])c([B])c([B])c4c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3S/c46-30-25(27-31(47)35(51)38(54)36(52)32(27)48)26-28-33(49)37(53)39(55)40(56)42(28)60-41(26)34(50)29(30)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
InChIKeyMKZNICYXJRGFLL-UHFFFAOYSA-N
XLogP-1.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.66
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174072903
CID 174072903
CID 174073285
CID 174073285
CID 174105261
CID 174105261
CID 174072955
CID 174072955
CID 174073256
CID 174073256
CID 174073264
CID 174073264
CID 174072754
CID 174072754
CID 174073098
CID 174073098
CID 174072808
CID 174072808
CID 174072775
CID 174072775
CID 174112667
CID 174112667
CID 176917267
CID 176917267

Frequently Asked Questions

What is the IUPAC name of CID 174072821?
The IUPAC name of CID 174072821 (CID 174072821) is not available.
What is the SMILES notation for CID 174072821?
The canonical SMILES for CID 174072821 is [B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c([B])c3sc4c([B])c([B])c([B])c([B])c4c23)c([B])c1[B].
What is the InChIKey of CID 174072821?
The InChIKey is MKZNICYXJRGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B11N3S/c46-30-25(27-31(47)35(51)38(54)36(52)32(27)48)26-28-33(49)37(53)39(55)40(56)42(28)60-41(26)34(50)29(30)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H.
What are the key properties of CID 174072821?
CID 174072821 has a molecular weight of 751.66 g/mol, XLogP of -1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072821 is sourced from PubChem (CID 174072821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).