2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene

C36H33Br — CID 157273854

IUPAC2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
SMILESBrc1ccc2ccccc2c1.C#CC1=CCCCC1.C(#Cc1ccc2ccccc2c1)C1=CCCCC1
InChIInChI=1S/C18H16.C10H7Br.C8H10/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-8-6-4-3-5-7-8/h4-6,8-9,12-14H,1-3,7H2;1-7H;1,6H,3-5,7H2
InChIKeyAYVWXYVYGKLJOE-UHFFFAOYSA-N
MW545.56 g/mol
LogP10.41
Rot. Bonds

About 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene

2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene (PubChem CID 157273854) has the molecular formula C36H33Br and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene.

Molecular Properties

Compound Name2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
PubChem CID157273854
Molecular FormulaC36H33Br
Molecular Weight545.56 g/mol
Exact Mass544.18
IUPAC Name2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
SMILESBrc1ccc2ccccc2c1.C#CC1=CCCCC1.C(#Cc1ccc2ccccc2c1)C1=CCCCC1
InChIInChI=1S/C18H16.C10H7Br.C8H10/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-8-6-4-3-5-7-8/h4-6,8-9,12-14H,1-3,7H2;1-7H;1,6H,3-5,7H2
InChIKeyAYVWXYVYGKLJOE-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromonaphthalene
CID 50940586
2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
CID 170457112
9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
CID 102411203
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
CID 24823169
2-(2-phenylethynyl)anthracene
CID 143875510
2-bromonaphthalene;phenol
CID 174920874
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
CID 170459625
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
(6-bromonaphthalen-2-yl)-(cyclohexen-1-yl)methanone
CID 115353718
2,6-dibromonaphthalene
CID 640591
2-(2-naphthalen-2-ylethynyl)-6-[(E)-2-[6-(2-naphthalen-2-ylethynyl)naphthalen-2-yl]ethenyl]naphthalene
CID 59413225

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene?
The IUPAC name of 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene (CID 157273854) is 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene.
What is the SMILES notation for 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene?
The canonical SMILES for 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene is Brc1ccc2ccccc2c1.C#CC1=CCCCC1.C(#Cc1ccc2ccccc2c1)C1=CCCCC1.
What is the InChIKey of 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene?
The InChIKey is AYVWXYVYGKLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C10H7Br.C8H10/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-8-6-4-3-5-7-8/h4-6,8-9,12-14H,1-3,7H2;1-7H;1,6H,3-5,7H2.
What are the key properties of 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene?
2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene has a molecular weight of 545.56 g/mol, XLogP of 10.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene is sourced from PubChem (CID 157273854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).