3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C43H48Br2O2 — CID 102028757

IUPAC3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(Br)cc4ccc5cc(Br)cc2c5c34)cc1
InChIInChI=1S/C43H48Br2O2/c1-5-9-11-29(7-3)27-46-37-19-15-33(16-20-37)43(34-17-21-38(22-18-34)47-28-30(8-4)12-10-6-2)39-25-35(44)23-31-13-14-32-24-36(45)26-40(43)42(32)41(31)39/h13-26,29-30H,5-12,27-28H2,1-4H3
InChIKeyIUQOLUVWSILBAY-UHFFFAOYSA-N
MW756.66 g/mol
LogP13.40
Rot. Bonds16

About 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 102028757) has the molecular formula C43H48Br2O2 and a molecular weight of 756.66 g/mol. Its IUPAC name is 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID102028757
Molecular FormulaC43H48Br2O2
Molecular Weight756.66 g/mol
Exact Mass754.20
IUPAC Name3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(Br)cc4ccc5cc(Br)cc2c5c34)cc1
InChIInChI=1S/C43H48Br2O2/c1-5-9-11-29(7-3)27-46-37-19-15-33(16-20-37)43(34-17-21-38(22-18-34)47-28-30(8-4)12-10-6-2)39-25-35(44)23-31-13-14-32-24-36(45)26-40(43)42(32)41(31)39/h13-26,29-30H,5-12,27-28H2,1-4H3
InChIKeyIUQOLUVWSILBAY-UHFFFAOYSA-N
XLogP13.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene with MolForge

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801
2-(2-ethylhexoxy)-6-ethynylnaphthalene
CID 102147077
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
trimethyl-[5,5,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-14,14-dioctyl-20-trimethylstannyl-9,19-dithiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]stannane
CID 177391632
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033

Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 102028757) is 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(Br)cc4ccc5cc(Br)cc2c5c34)cc1.
What is the InChIKey of 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is IUQOLUVWSILBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48Br2O2/c1-5-9-11-29(7-3)27-46-37-19-15-33(16-20-37)43(34-17-21-38(22-18-34)47-28-30(8-4)12-10-6-2)39-25-35(44)23-31-13-14-32-24-36(45)26-40(43)42(32)41(31)39/h13-26,29-30H,5-12,27-28H2,1-4H3.
What are the key properties of 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 756.66 g/mol, XLogP of 13.40, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 102028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).