CID 174115558

C69H38B7N3 — CID 174115558

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4cc(-c5cc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)nc(-c7ccccc7-c7cccc(-c8ccccc8)c7)n6)ccc5-c5ccccc5)ccc4c3)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C69H38B7N3/c70-60-57(58-59(62(72)64(60)74)63(73)66(76)65(75)61(58)71)49-29-27-45-34-48(28-26-46(45)35-49)56-38-51(31-32-54(56)42-17-8-3-9-18-42)68-77-67(50-30-24-41-23-25-44(36-52(41)37-50)40-15-6-2-7-16-40)78-69(79-68)55-22-11-10-21-53(55)47-20-12-19-43(33-47)39-13-4-1-5-14-39/h1-38H
InChIKeyNURDLLVSJNMWMS-UHFFFAOYSA-N
MW984.77 g/mol
LogP9.89
Rot. Bonds9

About CID 174115558

CID 174115558 (PubChem CID 174115558) has the molecular formula C69H38B7N3 and a molecular weight of 984.77 g/mol.

Molecular Properties

Compound NameCID 174115558
PubChem CID174115558
Molecular FormulaC69H38B7N3
Molecular Weight984.77 g/mol
Exact Mass985.37
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4cc(-c5cc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)nc(-c7ccccc7-c7cccc(-c8ccccc8)c7)n6)ccc5-c5ccccc5)ccc4c3)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C69H38B7N3/c70-60-57(58-59(62(72)64(60)74)63(73)66(76)65(75)61(58)71)49-29-27-45-34-48(28-26-46(45)35-49)56-38-51(31-32-54(56)42-17-8-3-9-18-42)68-77-67(50-30-24-41-23-25-44(36-52(41)37-50)40-15-6-2-7-16-40)78-69(79-68)55-22-11-10-21-53(55)47-20-12-19-43(33-47)39-13-4-1-5-14-39/h1-38H
InChIKeyNURDLLVSJNMWMS-UHFFFAOYSA-N
XLogP9.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.77
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-naphthalen-2-yl-2-phenylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 169297350
2-[3-(4-naphthalen-2-yl-2-phenylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 169297430
2-[3-(4-naphthalen-2-yl-2-phenylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 169297295
2-naphthalen-2-yl-4-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164991362
2-naphthalen-2-yl-4-[3-(2-naphthalen-2-yl-4-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297212
2-[6-(2,5-diphenylphenyl)naphthalen-2-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 164745860
2-(2,5-diphenylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171052399
CID 174115570
CID 174115570
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 165078366
2-naphthalen-1-yl-4-[3-(2-naphthalen-2-yl-4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 169297170
2-(2,4-diphenylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052413
2-[3-[3-(2,4-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171440358

Frequently Asked Questions

What is the IUPAC name of CID 174115558?
The IUPAC name of CID 174115558 (CID 174115558) is not available.
What is the SMILES notation for CID 174115558?
The canonical SMILES for CID 174115558 is [B]c1c([B])c([B])c2c(-c3ccc4cc(-c5cc(-c6nc(-c7ccc8ccc(-c9ccccc9)cc8c7)nc(-c7ccccc7-c7cccc(-c8ccccc8)c7)n6)ccc5-c5ccccc5)ccc4c3)c([B])c([B])c([B])c2c1[B].
What is the InChIKey of CID 174115558?
The InChIKey is NURDLLVSJNMWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H38B7N3/c70-60-57(58-59(62(72)64(60)74)63(73)66(76)65(75)61(58)71)49-29-27-45-34-48(28-26-46(45)35-49)56-38-51(31-32-54(56)42-17-8-3-9-18-42)68-77-67(50-30-24-41-23-25-44(36-52(41)37-50)40-15-6-2-7-16-40)78-69(79-68)55-22-11-10-21-53(55)47-20-12-19-43(33-47)39-13-4-1-5-14-39/h1-38H.
What are the key properties of CID 174115558?
CID 174115558 has a molecular weight of 984.77 g/mol, XLogP of 9.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115558 is sourced from PubChem (CID 174115558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).