CID 168993874

C38H16B8 — CID 168993874

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B]
InChIInChI=1S/C38H16B8/c39-31-27-25(18-9-2-1-3-10-18)28-30(34(42)38(46)36(44)32(28)40)26(29(27)33(41)37(45)35(31)43)23-16-19-15-14-17-8-4-5-11-20(17)24(19)22-13-7-6-12-21(22)23/h1-16H
InChIKeyIPQLOFGAEJCTEV-UHFFFAOYSA-N
MW559.04 g/mol
LogP1.14
Rot. Bonds2

About CID 168993874

CID 168993874 (PubChem CID 168993874) has the molecular formula C38H16B8 and a molecular weight of 559.04 g/mol.

Molecular Properties

Compound NameCID 168993874
PubChem CID168993874
Molecular FormulaC38H16B8
Molecular Weight559.04 g/mol
Exact Mass560.20
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B]
InChIInChI=1S/C38H16B8/c39-31-27-25(18-9-2-1-3-10-18)28-30(34(42)38(46)36(44)32(28)40)26(29(27)33(41)37(45)35(31)43)23-16-19-15-14-17-8-4-5-11-20(17)24(19)22-13-7-6-12-21(22)23/h1-16H
InChIKeyIPQLOFGAEJCTEV-UHFFFAOYSA-N
XLogP1.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 51.14
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

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CID 170600467
CID 174028643
CID 174028643
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 170600421
5-[10-[3-[3-(3,5-diphenylphenyl)phenyl]-5-phenylphenyl]anthracen-9-yl]benzo[c]phenanthrene
CID 123600813
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
5-(10-benzo[c]phenanthren-5-yl-2-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene
CID 59622690
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
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-(3-naphthalen-1-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163934105
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147

Frequently Asked Questions

What is the IUPAC name of CID 168993874?
The IUPAC name of CID 168993874 (CID 168993874) is not available.
What is the SMILES notation for CID 168993874?
The canonical SMILES for CID 168993874 is [B]c1c([B])c([B])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3ccccc3)c2c1[B].
What is the InChIKey of CID 168993874?
The InChIKey is IPQLOFGAEJCTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16B8/c39-31-27-25(18-9-2-1-3-10-18)28-30(34(42)38(46)36(44)32(28)40)26(29(27)33(41)37(45)35(31)43)23-16-19-15-14-17-8-4-5-11-20(17)24(19)22-13-7-6-12-21(22)23/h1-16H.
What are the key properties of CID 168993874?
CID 168993874 has a molecular weight of 559.04 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168993874 is sourced from PubChem (CID 168993874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).