CID 174072903

C45H18B11N3S — CID 174072903

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2sc2c([B])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)n4)c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3S/c46-30-25(31(47)39(55)40(56)38(30)54)26-33(49)37(53)34(50)27-28-32(48)35(51)29(36(52)42(28)60-41(26)27)45-58-43(21-10-5-2-6-11-21)57-44(59-45)22-16-14-20(15-17-22)24-13-7-12-23(18-24)19-8-3-1-4-9-19/h1-18H
InChIKeyZNMRUXSVVARQQU-UHFFFAOYSA-N
MW751.66 g/mol
LogP-1.03
Rot. Bonds6

About CID 174072903

CID 174072903 (PubChem CID 174072903) has the molecular formula C45H18B11N3S and a molecular weight of 751.66 g/mol.

Molecular Properties

Compound NameCID 174072903
PubChem CID174072903
Molecular FormulaC45H18B11N3S
Molecular Weight751.66 g/mol
Exact Mass753.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2sc2c([B])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)n4)c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3S/c46-30-25(31(47)39(55)40(56)38(30)54)26-33(49)37(53)34(50)27-28-32(48)35(51)29(36(52)42(28)60-41(26)27)45-58-43(21-10-5-2-6-11-21)57-44(59-45)22-16-14-20(15-17-22)24-13-7-12-23(18-24)19-8-3-1-4-9-19/h1-18H
InChIKeyZNMRUXSVVARQQU-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 174105261
CID 174105261
CID 174072955
CID 174072955
CID 174073285
CID 174073285
CID 174072821
CID 174072821
CID 174073264
CID 174073264
CID 174073098
CID 174073098
CID 174072754
CID 174072754
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
CID 174112667
CID 174112667
CID 174073256
CID 174073256
CID 174102531
CID 174102531
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 122675664

Frequently Asked Questions

What is the IUPAC name of CID 174072903?
The IUPAC name of CID 174072903 (CID 174072903) is not available.
What is the SMILES notation for CID 174072903?
The canonical SMILES for CID 174072903 is [B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2sc2c([B])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)n4)c([B])c([B])c23)c([B])c1[B].
What is the InChIKey of CID 174072903?
The InChIKey is ZNMRUXSVVARQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B11N3S/c46-30-25(31(47)39(55)40(56)38(30)54)26-33(49)37(53)34(50)27-28-32(48)35(51)29(36(52)42(28)60-41(26)27)45-58-43(21-10-5-2-6-11-21)57-44(59-45)22-16-14-20(15-17-22)24-13-7-12-23(18-24)19-8-3-1-4-9-19/h1-18H.
What are the key properties of CID 174072903?
CID 174072903 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 174072903 is sourced from PubChem (CID 174072903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).