1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid

C47H34BBr2O2+ — CID 159866283

IUPAC1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid
SMILESBrc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=CC2=C(C=[C+]C=C2)C1
InChIInChI=1S/C28H20.C10H6Br2.C9H8BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1,3-5,11-12H,6H2/q;;+1
InChIKeyNRTPVFCWHQRPGT-UHFFFAOYSA-N
MW801.41 g/mol
LogP11.95
Rot. Bonds3

About 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid

1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid (PubChem CID 159866283) has the molecular formula C47H34BBr2O2+ and a molecular weight of 801.41 g/mol. Its IUPAC name is 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid.

Molecular Properties

Compound Name1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid
PubChem CID159866283
Molecular FormulaC47H34BBr2O2+
Molecular Weight801.41 g/mol
Exact Mass799.10
IUPAC Name1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid
SMILESBrc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=CC2=C(C=[C+]C=C2)C1
InChIInChI=1S/C28H20.C10H6Br2.C9H8BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1,3-5,11-12H,6H2/q;;+1
InChIKeyNRTPVFCWHQRPGT-UHFFFAOYSA-N
XLogP11.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.41
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid
CID 160977391
1H-inden-2-ylboronic acid
CID 10942739
2-bromo-1,6-dihydroinden-6-ylium
CID 140819185
3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 123461760
2-[2-(1H-inden-2-yl)phenyl]benzaldehyde
CID 175687108
3-(1H-inden-2-yl)-1H-inden-2-ol
CID 20693143
2-(8-bromonaphthalen-1-yl)phenol
CID 176647066
2-[3-(1H-inden-2-yl)phenyl]-1H-indene
CID 159714267
dichloro(1H-inden-2-yl)borane
CID 23148935
2-(8-bromonaphthalen-1-yl)benzoic acid
CID 102060939
hydron;1H-inden-2-ol
CID 174469237
1H-inden-2-ol;titanium
CID 174394573

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid?
The IUPAC name of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid (CID 159866283) is 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid.
What is the SMILES notation for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid?
The canonical SMILES for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid is Brc1cccc2cccc(Br)c12.C1=C(c2cccc3cccc(C4=Cc5ccccc5C4)c23)Cc2ccccc21.OB(O)C1=CC2=C(C=[C+]C=C2)C1.
What is the InChIKey of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid?
The InChIKey is NRTPVFCWHQRPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20.C10H6Br2.C9H8BO2/c1-2-8-21-16-24(15-20(21)7-1)26-13-5-11-19-12-6-14-27(28(19)26)25-17-22-9-3-4-10-23(22)18-25;11-8-5-1-3-7-4-2-6-9(12)10(7)8;11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-15,17H,16,18H2;1-6H;1,3-5,11-12H,6H2/q;;+1.
What are the key properties of 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid?
1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid has a molecular weight of 801.41 g/mol, XLogP of 11.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid is sourced from PubChem (CID 159866283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).