3,8-dibromo-6,6-dioctylbenzo[c]chromene

C29H40Br2O — CID 58827673

IUPAC3,8-dibromo-6,6-dioctylbenzo[c]chromene
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40Br2O/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)32-29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyIQHAHCUYNRZLMI-UHFFFAOYSA-N
MW564.45 g/mol
LogP10.97
Rot. Bonds14

About 3,8-dibromo-6,6-dioctylbenzo[c]chromene

3,8-dibromo-6,6-dioctylbenzo[c]chromene (PubChem CID 58827673) has the molecular formula C29H40Br2O and a molecular weight of 564.45 g/mol. Its IUPAC name is 3,8-dibromo-6,6-dioctylbenzo[c]chromene.

Molecular Properties

Compound Name3,8-dibromo-6,6-dioctylbenzo[c]chromene
PubChem CID58827673
Molecular FormulaC29H40Br2O
Molecular Weight564.45 g/mol
Exact Mass562.14
IUPAC Name3,8-dibromo-6,6-dioctylbenzo[c]chromene
SMILESCCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40Br2O/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)32-29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyIQHAHCUYNRZLMI-UHFFFAOYSA-N
XLogP10.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
CID 21043429
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
6,16-dibromo-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene
CID 90084927
3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene
CID 59561084
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
2-bromo-9-hexyl-9-methylfluorene
CID 141395535

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-6,6-dioctylbenzo[c]chromene?
The IUPAC name of 3,8-dibromo-6,6-dioctylbenzo[c]chromene (CID 58827673) is 3,8-dibromo-6,6-dioctylbenzo[c]chromene.
What is the SMILES notation for 3,8-dibromo-6,6-dioctylbenzo[c]chromene?
The canonical SMILES for 3,8-dibromo-6,6-dioctylbenzo[c]chromene is CCCCCCCCC1(CCCCCCCC)Oc2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 3,8-dibromo-6,6-dioctylbenzo[c]chromene?
The InChIKey is IQHAHCUYNRZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Br2O/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)32-29/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3,8-dibromo-6,6-dioctylbenzo[c]chromene?
3,8-dibromo-6,6-dioctylbenzo[c]chromene has a molecular weight of 564.45 g/mol, XLogP of 10.97, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-6,6-dioctylbenzo[c]chromene is sourced from PubChem (CID 58827673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).