4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

C22H18Br2O — CID 163699089

IUPAC4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESCOc1ccc(C2CCc3ccc(Br)cc3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H18Br2O/c1-25-18-8-3-14(4-9-18)19-10-5-15-2-6-16(23)12-21(15)22-13-17(24)7-11-20(19)22/h2-4,6-9,11-13,19H,5,10H2,1H3
InChIKeyJZLALXSGBBZEEW-UHFFFAOYSA-N
MW458.19 g/mol
LogP6.97
Rot. Bonds2

About 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (PubChem CID 163699089) has the molecular formula C22H18Br2O and a molecular weight of 458.19 g/mol. Its IUPAC name is 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.

Molecular Properties

Compound Name4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
PubChem CID163699089
Molecular FormulaC22H18Br2O
Molecular Weight458.19 g/mol
Exact Mass455.97
IUPAC Name4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESCOc1ccc(C2CCc3ccc(Br)cc3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H18Br2O/c1-25-18-8-3-14(4-9-18)19-10-5-15-2-6-16(23)12-21(15)22-13-17(24)7-11-20(19)22/h2-4,6-9,11-13,19H,5,10H2,1H3
InChIKeyJZLALXSGBBZEEW-UHFFFAOYSA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.19
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
6-methoxy-1-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 15576006
5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320
(NE)-N-[2-(4-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 10659475
6-bromo-N-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627261
(NE)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 10635537
1-(4-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 138972518
7-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 77142132
N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 89486617
tricyclo[4.3.0.03,9]nona-1(6),2,4-triene
CID 22742804
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol
CID 66919987

Frequently Asked Questions

What is the IUPAC name of 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The IUPAC name of 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (CID 163699089) is 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.
What is the SMILES notation for 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The canonical SMILES for 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is COc1ccc(C2CCc3ccc(Br)cc3-c3cc(Br)ccc32)cc1.
What is the InChIKey of 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The InChIKey is JZLALXSGBBZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O/c1-25-18-8-3-14(4-9-18)19-10-5-15-2-6-16(23)12-21(15)22-13-17(24)7-11-20(19)22/h2-4,6-9,11-13,19H,5,10H2,1H3.
What are the key properties of 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene has a molecular weight of 458.19 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is sourced from PubChem (CID 163699089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).