3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene

C38H42Br2 — CID 151322001

IUPAC3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C38H42Br2/c1-3-5-7-9-11-28-13-19-32(20-14-28)38(33-21-15-29(16-22-33)12-10-8-6-4-2)36-26-34(39)23-17-30(36)25-31-18-24-35(40)27-37(31)38/h13-24,26-27H,3-12,25H2,1-2H3
InChIKeyOGQSQKSGYHFJBI-UHFFFAOYSA-N
MW658.56 g/mol
LogP11.74
Rot. Bonds12

About 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene

3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene (PubChem CID 151322001) has the molecular formula C38H42Br2 and a molecular weight of 658.56 g/mol. Its IUPAC name is 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene.

Molecular Properties

Compound Name3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene
PubChem CID151322001
Molecular FormulaC38H42Br2
Molecular Weight658.56 g/mol
Exact Mass656.17
IUPAC Name3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C38H42Br2/c1-3-5-7-9-11-28-13-19-32(20-14-28)38(33-21-15-29(16-22-33)12-10-8-6-4-2)36-26-34(39)23-17-30(36)25-31-18-24-35(40)27-37(31)38/h13-24,26-27H,3-12,25H2,1-2H3
InChIKeyOGQSQKSGYHFJBI-UHFFFAOYSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine
CID 140553749
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol;N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 158706072
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
2-hexyl-9H-fluorene
CID 2801684
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene?
The IUPAC name of 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene (CID 151322001) is 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene.
What is the SMILES notation for 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene?
The canonical SMILES for 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3Cc3ccc(Br)cc32)cc1.
What is the InChIKey of 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene?
The InChIKey is OGQSQKSGYHFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Br2/c1-3-5-7-9-11-28-13-19-32(20-14-28)38(33-21-15-29(16-22-33)12-10-8-6-4-2)36-26-34(39)23-17-30(36)25-31-18-24-35(40)27-37(31)38/h13-24,26-27H,3-12,25H2,1-2H3.
What are the key properties of 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene?
3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene has a molecular weight of 658.56 g/mol, XLogP of 11.74, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-10,10-bis(4-hexylphenyl)-9H-anthracene is sourced from PubChem (CID 151322001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).