5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

C29H40Br2 — CID 90257174

IUPAC5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESCCCCCCCCCCCCCCC1Cc2cc(Br)ccc2-c2ccc(Br)cc2C1
InChIInChI=1S/C29H40Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-19-24-21-26(30)15-17-28(24)29-18-16-27(31)22-25(29)20-23/h15-18,21-23H,2-14,19-20H2,1H3
InChIKeyKNPNUBLBQAJWDX-UHFFFAOYSA-N
MW548.45 g/mol
LogP10.68
Rot. Bonds13

About 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (PubChem CID 90257174) has the molecular formula C29H40Br2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.

Molecular Properties

Compound Name5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
PubChem CID90257174
Molecular FormulaC29H40Br2
Molecular Weight548.45 g/mol
Exact Mass546.15
IUPAC Name5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
SMILESCCCCCCCCCCCCCCC1Cc2cc(Br)ccc2-c2ccc(Br)cc2C1
InChIInChI=1S/C29H40Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-19-24-21-26(30)15-17-28(24)29-18-16-27(31)22-25(29)20-23/h15-18,21-23H,2-14,19-20H2,1H3
InChIKeyKNPNUBLBQAJWDX-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
CID 140887341
sodium;2,7-dibromo-9H-fluorene;undecyl sulfate
CID 175367390
4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
CID 58687490
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541
7-bromo-2-pentyl-2,3-dihydrochromen-4-one
CID 114673094
2-bromo-6-(4-pentylcyclohexyl)naphthalene
CID 20500242
(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine
CID 71006132
1-bromo-4-hexyl(113C)cyclopentene
CID 10537515
4-undecylcyclopentane-1,2-dione
CID 54303237
5-bromo-2-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-dihydro-1H-indene
CID 67818490
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395

Frequently Asked Questions

What is the IUPAC name of 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The IUPAC name of 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene (CID 90257174) is 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene.
What is the SMILES notation for 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The canonical SMILES for 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is CCCCCCCCCCCCCCC1Cc2cc(Br)ccc2-c2ccc(Br)cc2C1.
What is the InChIKey of 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
The InChIKey is KNPNUBLBQAJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-19-24-21-26(30)15-17-28(24)29-18-16-27(31)22-25(29)20-23/h15-18,21-23H,2-14,19-20H2,1H3.
What are the key properties of 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene?
5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene has a molecular weight of 548.45 g/mol, XLogP of 10.68, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene is sourced from PubChem (CID 90257174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).