2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

C76H45Br3 — CID 160642872

IUPAC2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESBrc1cc2ccccc2cc1Br.Brc1cc2ccccc2cc1C#Cc1cccc2ccccc12.c1ccc2cc3c(cc2c1)C1=C(c2cccc4ccccc24)c2cc4ccccc4cc2C1=C3c1cccc2ccccc12
InChIInChI=1S/C44H26.C22H13Br.C10H6Br2/c1-3-15-31-25-39-37(23-29(31)13-1)41(35-21-9-17-27-11-5-7-19-33(27)35)44-40-26-32-16-4-2-14-30(32)24-38(40)42(43(39)44)36-22-10-18-28-12-6-8-20-34(28)36;23-22-15-19-8-2-1-7-18(19)14-20(22)13-12-17-10-5-9-16-6-3-4-11-21(16)17;11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-26H;1-11,14-15H;1-6H
InChIKeyRJKGTUWBZJLILT-UHFFFAOYSA-N
MW1197.91 g/mol
LogP22.06
Rot. Bonds2

About 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene

2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (PubChem CID 160642872) has the molecular formula C76H45Br3 and a molecular weight of 1197.91 g/mol. Its IUPAC name is 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
PubChem CID160642872
Molecular FormulaC76H45Br3
Molecular Weight1197.91 g/mol
Exact Mass1194.11
IUPAC Name2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
SMILESBrc1cc2ccccc2cc1Br.Brc1cc2ccccc2cc1C#Cc1cccc2ccccc12.c1ccc2cc3c(cc2c1)C1=C(c2cccc4ccccc24)c2cc4ccccc4cc2C1=C3c1cccc2ccccc12
InChIInChI=1S/C44H26.C22H13Br.C10H6Br2/c1-3-15-31-25-39-37(23-29(31)13-1)41(35-21-9-17-27-11-5-7-19-33(27)35)44-40-26-32-16-4-2-14-30(32)24-38(40)42(43(39)44)36-22-10-18-28-12-6-8-20-34(28)36;23-22-15-19-8-2-1-7-18(19)14-20(22)13-12-17-10-5-9-16-6-3-4-11-21(16)17;11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-26H;1-11,14-15H;1-6H
InChIKeyRJKGTUWBZJLILT-UHFFFAOYSA-N
XLogP22.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.91
LogP ≤ 522.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The IUPAC name of 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene (CID 160642872) is 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene.
What is the SMILES notation for 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The canonical SMILES for 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is Brc1cc2ccccc2cc1Br.Brc1cc2ccccc2cc1C#Cc1cccc2ccccc12.c1ccc2cc3c(cc2c1)C1=C(c2cccc4ccccc24)c2cc4ccccc4cc2C1=C3c1cccc2ccccc12.
What is the InChIKey of 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
The InChIKey is RJKGTUWBZJLILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26.C22H13Br.C10H6Br2/c1-3-15-31-25-39-37(23-29(31)13-1)41(35-21-9-17-27-11-5-7-19-33(27)35)44-40-26-32-16-4-2-14-30(32)24-38(40)42(43(39)44)36-22-10-18-28-12-6-8-20-34(28)36;23-22-15-19-8-2-1-7-18(19)14-20(22)13-12-17-10-5-9-16-6-3-4-11-21(16)17;11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-26H;1-11,14-15H;1-6H.
What are the key properties of 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene?
2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene has a molecular weight of 1197.91 g/mol, XLogP of 22.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene is sourced from PubChem (CID 160642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).