9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene

C21H15Br — CID 145377281

IUPAC9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESBrc1cccc(C2=Cc3ccccc3-c3ccccc3C2)c1
InChIInChI=1S/C21H15Br/c22-19-9-5-8-15(14-19)18-12-16-6-1-3-10-20(16)21-11-4-2-7-17(21)13-18/h1-12,14H,13H2
InChIKeyYLJPDOVBAOLOCP-UHFFFAOYSA-N
MW347.26 g/mol
LogP6.21
Rot. Bonds1

About 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene

9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene (PubChem CID 145377281) has the molecular formula C21H15Br and a molecular weight of 347.26 g/mol. Its IUPAC name is 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene.

Molecular Properties

Compound Name9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
PubChem CID145377281
Molecular FormulaC21H15Br
Molecular Weight347.26 g/mol
Exact Mass346.04
IUPAC Name9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESBrc1cccc(C2=Cc3ccccc3-c3ccccc3C2)c1
InChIInChI=1S/C21H15Br/c22-19-9-5-8-15(14-19)18-12-16-6-1-3-10-20(16)21-11-4-2-7-17(21)13-18/h1-12,14H,13H2
InChIKeyYLJPDOVBAOLOCP-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene with MolForge

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Related Compounds

2-[3-(1H-inden-2-yl)phenyl]-1H-indene
CID 159714267
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CID 86066545
4-(9-benzylidene-10H-phenanthren-4-yl)-9-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene
CID 163218423
2-(6-cyclopenta-1,3-dien-1-yl-1H-inden-2-yl)-9H-fluorene
CID 155571314
2-(4-phenylphenyl)-1H-indene;zirconium
CID 174373323
5-(3-bromophenyl)-11H-indeno[1,2-c]isoquinoline
CID 129088173
4,6-bis[2-(3-bromophenyl)-9H-fluoren-1-yl]dibenzofuran
CID 172853512
1-bromo-3-phenylbenzene
CID 16449
2-(3-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 66890486
9-(3-bromophenyl)-10-phenylanthracene;9H-fluorene;9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159545933
9-[3-[4-(9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392878
3-[3-(4-bromophenyl)phenyl]-9,10-dihydrophenanthrene
CID 144639990

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The IUPAC name of 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene (CID 145377281) is 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene.
What is the SMILES notation for 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The canonical SMILES for 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene is Brc1cccc(C2=Cc3ccccc3-c3ccccc3C2)c1.
What is the InChIKey of 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The InChIKey is YLJPDOVBAOLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br/c22-19-9-5-8-15(14-19)18-12-16-6-1-3-10-20(16)21-11-4-2-7-17(21)13-18/h1-12,14H,13H2.
What are the key properties of 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene?
9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene has a molecular weight of 347.26 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene is sourced from PubChem (CID 145377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).