CID 174103835

C45H21B7N4O — CID 174103835

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1cccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12
InChIInChI=1S/C45H21B7N4O/c46-34-30(22-11-4-1-5-12-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)27-17-10-18-29-31(27)26-21-25(19-20-28(26)57-29)45-54-43(23-13-6-2-7-14-23)53-44(55-45)24-15-8-3-9-16-24/h1-21H
InChIKeyVEWGIOXYONECOG-UHFFFAOYSA-N
MW709.37 g/mol
LogP3.09
Rot. Bonds5

About CID 174103835

CID 174103835 (PubChem CID 174103835) has the molecular formula C45H21B7N4O and a molecular weight of 709.37 g/mol.

Molecular Properties

Compound NameCID 174103835
PubChem CID174103835
Molecular FormulaC45H21B7N4O
Molecular Weight709.37 g/mol
Exact Mass710.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1cccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12
InChIInChI=1S/C45H21B7N4O/c46-34-30(22-11-4-1-5-12-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)27-17-10-18-29-31(27)26-21-25(19-20-28(26)57-29)45-54-43(23-13-6-2-7-14-23)53-44(55-45)24-15-8-3-9-16-24/h1-21H
InChIKeyVEWGIOXYONECOG-UHFFFAOYSA-N
XLogP3.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174097443
CID 174097443
CID 171620024
CID 171620024
CID 174073493
CID 174073493
CID 174073680
CID 174073680
CID 174073673
CID 174073673
10-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenoxazine
CID 145345234
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[8-(2-phenylphenyl)dibenzofuran-1-yl]carbazole
CID 170080047
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-1-yl]carbazole
CID 169010518

Frequently Asked Questions

What is the IUPAC name of CID 174103835?
The IUPAC name of CID 174103835 (CID 174103835) is not available.
What is the SMILES notation for CID 174103835?
The canonical SMILES for CID 174103835 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1cccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12.
What is the InChIKey of CID 174103835?
The InChIKey is VEWGIOXYONECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21B7N4O/c46-34-30(22-11-4-1-5-12-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)27-17-10-18-29-31(27)26-21-25(19-20-28(26)57-29)45-54-43(23-13-6-2-7-14-23)53-44(55-45)24-15-8-3-9-16-24/h1-21H.
What are the key properties of CID 174103835?
CID 174103835 has a molecular weight of 709.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174103835 is sourced from PubChem (CID 174103835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).