CID 174032889

C54H30B2 — CID 174032889

IUPAC—
SMILES[B]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([B])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1cccc2ccccc12
InChIInChI=1S/C54H30B2/c55-53-50(40-18-8-12-31-9-4-5-17-39(31)40)49(32-10-2-1-3-11-32)51(43-29-25-37-21-19-33-13-6-15-35-23-27-41(43)47(37)45(33)35)54(56)52(53)44-30-26-38-22-20-34-14-7-16-36-24-28-42(44)48(38)46(34)36/h1-30H
InChIKeyZBRJUABDTQPHBP-UHFFFAOYSA-N
MW700.46 g/mol
LogP12.89
Rot. Bonds4

About CID 174032889

CID 174032889 (PubChem CID 174032889) has the molecular formula C54H30B2 and a molecular weight of 700.46 g/mol.

Molecular Properties

Compound NameCID 174032889
PubChem CID174032889
Molecular FormulaC54H30B2
Molecular Weight700.46 g/mol
Exact Mass700.25
IUPAC Name—
SMILES[B]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([B])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1cccc2ccccc12
InChIInChI=1S/C54H30B2/c55-53-50(40-18-8-12-31-9-4-5-17-39(31)40)49(32-10-2-1-3-11-32)51(43-29-25-37-21-19-33-13-6-15-35-23-27-41(43)47(37)45(33)35)54(56)52(53)44-30-26-38-22-20-34-14-7-16-36-24-28-42(44)48(38)46(34)36/h1-30H
InChIKeyZBRJUABDTQPHBP-UHFFFAOYSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.46
LogP ≤ 512.89
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_3', 'substructure': 'N/A'}

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Related Compounds

1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
9,10-dinaphthalen-1-yl-2-phenanthren-9-ylanthracene;9,10-dinaphthalen-2-yl-2-phenanthren-9-ylanthracene;2-phenanthren-9-yl-9,10-diphenylanthracene;1-(2-phenanthren-9-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 160675826
9-[3-(3,5-diphenylphenyl)phenyl]-10-naphthalen-1-ylanthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 165107322
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301

Frequently Asked Questions

What is the IUPAC name of CID 174032889?
The IUPAC name of CID 174032889 (CID 174032889) is not available.
What is the SMILES notation for CID 174032889?
The canonical SMILES for CID 174032889 is [B]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([B])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1cccc2ccccc12.
What is the InChIKey of CID 174032889?
The InChIKey is ZBRJUABDTQPHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30B2/c55-53-50(40-18-8-12-31-9-4-5-17-39(31)40)49(32-10-2-1-3-11-32)51(43-29-25-37-21-19-33-13-6-15-35-23-27-41(43)47(37)45(33)35)54(56)52(53)44-30-26-38-22-20-34-14-7-16-36-24-28-42(44)48(38)46(34)36/h1-30H.
What are the key properties of CID 174032889?
CID 174032889 has a molecular weight of 700.46 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032889 is sourced from PubChem (CID 174032889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).