3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene

C34H34Br2O2 — CID 59561084

IUPAC3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene
SMILESCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C34H34Br2O2/c1-3-4-5-6-7-8-21-37-29-17-13-26(14-18-29)34(25-11-9-24(2)10-12-25)32-22-27(35)15-19-30(32)31-20-16-28(36)23-33(31)38-34/h9-20,22-23H,3-8,21H2,1-2H3
InChIKeyQDXQQMSJTWCSFE-UHFFFAOYSA-N
MW634.45 g/mol
LogP10.61
Rot. Bonds10

About 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene

3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene (PubChem CID 59561084) has the molecular formula C34H34Br2O2 and a molecular weight of 634.45 g/mol. Its IUPAC name is 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene.

Molecular Properties

Compound Name3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene
PubChem CID59561084
Molecular FormulaC34H34Br2O2
Molecular Weight634.45 g/mol
Exact Mass632.09
IUPAC Name3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene
SMILESCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C34H34Br2O2/c1-3-4-5-6-7-8-21-37-29-17-13-26(14-18-29)34(25-11-9-24(2)10-12-25)32-22-27(35)15-19-30(32)31-20-16-28(36)23-33(31)38-34/h9-20,22-23H,3-8,21H2,1-2H3
InChIKeyQDXQQMSJTWCSFE-UHFFFAOYSA-N
XLogP10.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.45
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate
CID 88917843
4-[2,7-dibromo-9-(4-octoxyphenyl)fluoren-9-yl]benzaldehyde
CID 102308472
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
8-bromo-6,6-bis(4-tert-butylphenyl)-3-methylbenzo[c]chromene
CID 59449412
9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
CID 161408851
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
9-(4-hexoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene;[4-[9-(4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]phenyl]methanol
CID 123691695
3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
CID 21043429
2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101384590
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene?
The IUPAC name of 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene (CID 59561084) is 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene.
What is the SMILES notation for 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene?
The canonical SMILES for 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene is CCCCCCCCOc1ccc(C2(c3ccc(C)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene?
The InChIKey is QDXQQMSJTWCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2O2/c1-3-4-5-6-7-8-21-37-29-17-13-26(14-18-29)34(25-11-9-24(2)10-12-25)32-22-27(35)15-19-30(32)31-20-16-28(36)23-33(31)38-34/h9-20,22-23H,3-8,21H2,1-2H3.
What are the key properties of 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene?
3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene has a molecular weight of 634.45 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene is sourced from PubChem (CID 59561084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).