CID 170600467

C48H22B8 — CID 170600467

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)c4ccccc34)c2c1[B]
InChIInChI=1S/C48H22B8/c49-41-37-35(32-21-20-26(23-10-2-1-3-11-23)28-14-6-7-15-29(28)32)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)33-22-25-19-18-24-12-4-5-13-27(24)34(25)31-17-9-8-16-30(31)33/h1-22H
InChIKeyVWPYKHJCCPBVNE-UHFFFAOYSA-N
MW685.20 g/mol
LogP3.96
Rot. Bonds3

About CID 170600467

CID 170600467 (PubChem CID 170600467) has the molecular formula C48H22B8 and a molecular weight of 685.20 g/mol.

Molecular Properties

Compound NameCID 170600467
PubChem CID170600467
Molecular FormulaC48H22B8
Molecular Weight685.20 g/mol
Exact Mass686.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)c4ccccc34)c2c1[B]
InChIInChI=1S/C48H22B8/c49-41-37-35(32-21-20-26(23-10-2-1-3-11-23)28-14-6-7-15-29(28)32)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)33-22-25-19-18-24-12-4-5-13-27(24)34(25)31-17-9-8-16-30(31)33/h1-22H
InChIKeyVWPYKHJCCPBVNE-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 168993874
CID 168993874
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzo[c]phenanthrene;5-(10-phenylanthracen-9-yl)benzo[c]phenanthrene;5-[3-(10-phenylanthracen-9-yl)phenyl]benzo[c]phenanthrene;5-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene;5-[10-(2-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene;5-[3-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene;5-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene
CID 163505407
5-[10-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]anthracen-9-yl]benzo[c]phenanthrene
CID 123600813
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58895447
8-naphthalen-2-yl-5-(2-phenylnaphthalen-1-yl)benzo[c]phenanthrene
CID 59282131
18-phenylhexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 159461804
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703193
CID 174075066
CID 174075066
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099

Frequently Asked Questions

What is the IUPAC name of CID 170600467?
The IUPAC name of CID 170600467 (CID 170600467) is not available.
What is the SMILES notation for CID 170600467?
The canonical SMILES for CID 170600467 is [B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)c4ccccc34)c2c1[B].
What is the InChIKey of CID 170600467?
The InChIKey is VWPYKHJCCPBVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B8/c49-41-37-35(32-21-20-26(23-10-2-1-3-11-23)28-14-6-7-15-29(28)32)38-40(44(52)48(56)46(54)42(38)50)36(39(37)43(51)47(55)45(41)53)33-22-25-19-18-24-12-4-5-13-27(24)34(25)31-17-9-8-16-30(31)33/h1-22H.
What are the key properties of CID 170600467?
CID 170600467 has a molecular weight of 685.20 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170600467 is sourced from PubChem (CID 170600467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).