1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene

C96H64Br2 — CID 161253844

IUPAC1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene
SMILESBrC(Br)=Cc1cc(-c2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1.C(#Cc1ccc2c(c1)C=CC2)c1ccc2c(c1)C=CC2.C1=Cc2cc(C3=C(c4cccc5c4CC=C5)C4=Cc5cc(-c6ccccc6)c(-c6ccccc6)cc5C4=C3c3ccccc3)ccc2C1
InChIInChI=1S/C48H32.C28H18Br2.C20H14/c1-4-13-33(14-5-1)41-28-38-29-44-47(40-24-12-21-32-20-11-23-39(32)40)46(37-26-25-31-19-10-22-36(31)27-37)45(35-17-8-3-9-18-35)48(44)43(38)30-42(41)34-15-6-2-7-16-34;29-28(30)20-25-19-27(23-14-8-3-9-15-23)26(22-12-6-2-7-13-22)18-24(25)17-16-21-10-4-1-5-11-21;1-3-17-11-9-15(13-19(17)5-1)7-8-16-10-12-18-4-2-6-20(18)14-16/h1-18,20-22,24-30H,19,23H2;1-15,18-20H;1-2,5-6,9-14H,3-4H2
InChIKeyVBPZYRPPOJPWAQ-UHFFFAOYSA-N
MW1377.38 g/mol
LogP24.83
Rot. Bonds8

About 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene

1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene (PubChem CID 161253844) has the molecular formula C96H64Br2 and a molecular weight of 1377.38 g/mol. Its IUPAC name is 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene.

Molecular Properties

Compound Name1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene
PubChem CID161253844
Molecular FormulaC96H64Br2
Molecular Weight1377.38 g/mol
Exact Mass1374.34
IUPAC Name1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene
SMILESBrC(Br)=Cc1cc(-c2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1.C(#Cc1ccc2c(c1)C=CC2)c1ccc2c(c1)C=CC2.C1=Cc2cc(C3=C(c4cccc5c4CC=C5)C4=Cc5cc(-c6ccccc6)c(-c6ccccc6)cc5C4=C3c3ccccc3)ccc2C1
InChIInChI=1S/C48H32.C28H18Br2.C20H14/c1-4-13-33(14-5-1)41-28-38-29-44-47(40-24-12-21-32-20-11-23-39(32)40)46(37-26-25-31-19-10-22-36(31)27-37)45(35-17-8-3-9-18-35)48(44)43(38)30-42(41)34-15-6-2-7-16-34;29-28(30)20-25-19-27(23-14-8-3-9-15-23)26(22-12-6-2-7-13-22)18-24(25)17-16-21-10-4-1-5-11-21;1-3-17-11-9-15(13-19(17)5-1)7-8-16-10-12-18-4-2-6-20(18)14-16/h1-18,20-22,24-30H,19,23H2;1-15,18-20H;1-2,5-6,9-14H,3-4H2
InChIKeyVBPZYRPPOJPWAQ-UHFFFAOYSA-N
XLogP24.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001377.38
LogP ≤ 524.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene?
The IUPAC name of 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene (CID 161253844) is 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene.
What is the SMILES notation for 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene?
The canonical SMILES for 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene is BrC(Br)=Cc1cc(-c2ccccc2)c(-c2ccccc2)cc1C#Cc1ccccc1.C(#Cc1ccc2c(c1)C=CC2)c1ccc2c(c1)C=CC2.C1=Cc2cc(C3=C(c4cccc5c4CC=C5)C4=Cc5cc(-c6ccccc6)c(-c6ccccc6)cc5C4=C3c3ccccc3)ccc2C1.
What is the InChIKey of 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene?
The InChIKey is VBPZYRPPOJPWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32.C28H18Br2.C20H14/c1-4-13-33(14-5-1)41-28-38-29-44-47(40-24-12-21-32-20-11-23-39(32)40)46(37-26-25-31-19-10-22-36(31)27-37)45(35-17-8-3-9-18-35)48(44)43(38)30-42(41)34-15-6-2-7-16-34;29-28(30)20-25-19-27(23-14-8-3-9-15-23)26(22-12-6-2-7-13-22)18-24(25)17-16-21-10-4-1-5-11-21;1-3-17-11-9-15(13-19(17)5-1)7-8-16-10-12-18-4-2-6-20(18)14-16/h1-18,20-22,24-30H,19,23H2;1-15,18-20H;1-2,5-6,9-14H,3-4H2.
What are the key properties of 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene?
1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene has a molecular weight of 1377.38 g/mol, XLogP of 24.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dibromoethenyl)-4,5-diphenyl-2-(2-phenylethynyl)benzene;5-[2-(1H-inden-5-yl)ethynyl]-1H-indene;2-(1H-inden-5-yl)-3-(3H-inden-4-yl)-1,6,7-triphenylcyclopenta[a]indene is sourced from PubChem (CID 161253844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).