CID 174072998

C51H26B7N3O — CID 174072998

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c([B])c32)c1[B]
InChIInChI=1S/C51H26B7N3O/c52-40-37(41(53)45(57)47-38(40)39-42(54)43(55)44(56)46(58)48(39)62-47)35-24-34(29-14-8-3-9-15-29)25-36(26-35)51-60-49(32-20-16-30(17-21-32)27-10-4-1-5-11-27)59-50(61-51)33-22-18-31(19-23-33)28-12-6-2-7-13-28/h1-26H
InChIKeyGGRZTPXTENSXPH-UHFFFAOYSA-N
MW772.47 g/mol
LogP5.00
Rot. Bonds7

About CID 174072998

CID 174072998 (PubChem CID 174072998) has the molecular formula C51H26B7N3O and a molecular weight of 772.47 g/mol.

Molecular Properties

Compound NameCID 174072998
PubChem CID174072998
Molecular FormulaC51H26B7N3O
Molecular Weight772.47 g/mol
Exact Mass773.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c([B])c32)c1[B]
InChIInChI=1S/C51H26B7N3O/c52-40-37(41(53)45(57)47-38(40)39-42(54)43(55)44(56)46(58)48(39)62-47)35-24-34(29-14-8-3-9-15-29)25-36(26-35)51-60-49(32-20-16-30(17-21-32)27-10-4-1-5-11-27)59-50(61-51)33-22-18-31(19-23-33)28-12-6-2-7-13-28/h1-26H
InChIKeyGGRZTPXTENSXPH-UHFFFAOYSA-N
XLogP5.00
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.47
LogP ≤ 55.00
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 174073098
CID 174073098
CID 174072808
CID 174072808
CID 174073264
CID 174073264
CID 174072754
CID 174072754
CID 174073256
CID 174073256
CID 174072775
CID 174072775
CID 174112354
CID 174112354
CID 174134417
CID 174134417
CID 174134250
CID 174134250
CID 174072955
CID 174072955
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296

Frequently Asked Questions

What is the IUPAC name of CID 174072998?
The IUPAC name of CID 174072998 (CID 174072998) is not available.
What is the SMILES notation for CID 174072998?
The canonical SMILES for CID 174072998 is [B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c([B])c32)c1[B].
What is the InChIKey of CID 174072998?
The InChIKey is GGRZTPXTENSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B7N3O/c52-40-37(41(53)45(57)47-38(40)39-42(54)43(55)44(56)46(58)48(39)62-47)35-24-34(29-14-8-3-9-15-29)25-36(26-35)51-60-49(32-20-16-30(17-21-32)27-10-4-1-5-11-27)59-50(61-51)33-22-18-31(19-23-33)28-12-6-2-7-13-28/h1-26H.
What are the key properties of CID 174072998?
CID 174072998 has a molecular weight of 772.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072998 is sourced from PubChem (CID 174072998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).