2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid

C82H55BBr2N4O2 — CID 158748716

IUPAC2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid
SMILESBrc1ccc2c(c1)n(-c1ccccc1)c1c3ccc(Br)cc3n(-c3ccccc3)c21.OB(O)c1ccc2ccccc2c1.c1ccc(-n2c3cc(-c4ccc5ccccc5c4)ccc3c3c2c2ccc(-c4ccc5ccccc5c4)cc2n3-c2ccccc2)cc1
InChIInChI=1S/C46H30N2.C26H16Br2N2.C10H9BO2/c1-3-15-39(16-4-1)47-43-29-37(35-21-19-31-11-7-9-13-33(31)27-35)23-25-41(43)46-45(47)42-26-24-38(30-44(42)48(46)40-17-5-2-6-18-40)36-22-20-32-12-8-10-14-34(32)28-36;27-17-11-13-21-23(15-17)29(19-7-3-1-4-8-19)25-22-14-12-18(28)16-24(22)30(26(21)25)20-9-5-2-6-10-20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-30H;1-16H;1-7,12-13H
InChIKeyINEUBAZWRWBDOQ-UHFFFAOYSA-N
MW1298.99 g/mol
LogP21.14
Rot. Bonds7

About 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid

2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid (PubChem CID 158748716) has the molecular formula C82H55BBr2N4O2 and a molecular weight of 1298.99 g/mol. Its IUPAC name is 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid.

Molecular Properties

Compound Name2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid
PubChem CID158748716
Molecular FormulaC82H55BBr2N4O2
Molecular Weight1298.99 g/mol
Exact Mass1296.28
IUPAC Name2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid
SMILESBrc1ccc2c(c1)n(-c1ccccc1)c1c3ccc(Br)cc3n(-c3ccccc3)c21.OB(O)c1ccc2ccccc2c1.c1ccc(-n2c3cc(-c4ccc5ccccc5c4)ccc3c3c2c2ccc(-c4ccc5ccccc5c4)cc2n3-c2ccccc2)cc1
InChIInChI=1S/C46H30N2.C26H16Br2N2.C10H9BO2/c1-3-15-39(16-4-1)47-43-29-37(35-21-19-31-11-7-9-13-33(31)27-35)23-25-41(43)46-45(47)42-26-24-38(30-44(42)48(46)40-17-5-2-6-18-40)36-22-20-32-12-8-10-14-34(32)28-36;27-17-11-13-21-23(15-17)29(19-7-3-1-4-8-19)25-22-14-12-18(28)16-24(22)30(26(21)25)20-9-5-2-6-10-20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-30H;1-16H;1-7,12-13H
InChIKeyINEUBAZWRWBDOQ-UHFFFAOYSA-N
XLogP21.14
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.99
LogP ≤ 521.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid with MolForge

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Related Compounds

N-(4-bromophenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;(9-phenylcarbazol-3-yl)boronic acid;uranium
CID 162231058
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
[4-(7-phenylbenzo[g]carbazol-9-yl)phenyl]boronic acid
CID 174339452
2-bromo-9-naphthalen-2-ylcarbazole;2-bromo-9-phenylcarbazole;2-bromo-9-(3-phenylphenyl)carbazole;2-bromo-9-(4-phenylphenyl)carbazole
CID 158059699
(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
7-naphthalen-2-yl-N,N,9-triphenylcarbazol-2-amine
CID 146573850
2-bromo-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(9-phenylcarbazol-3-yl)pyrido[2,3-b]indole;(9-phenylcarbazol-3-yl)boronic acid
CID 159100992
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
CID 161383522
8-bromo-5-phenylpyrido[3,2-b]indole;[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]boronic acid;8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-5-phenylpyrido[3,2-b]indole
CID 161193801
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
CID 161047613
2-(4-bromophenyl)-4,4,5,5-tetramethyl-1-phenylimidazole;(9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-4,4,5,5-tetramethyl-1-phenylimidazole
CID 158287814

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid?
The IUPAC name of 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid (CID 158748716) is 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid.
What is the SMILES notation for 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid?
The canonical SMILES for 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid is Brc1ccc2c(c1)n(-c1ccccc1)c1c3ccc(Br)cc3n(-c3ccccc3)c21.OB(O)c1ccc2ccccc2c1.c1ccc(-n2c3cc(-c4ccc5ccccc5c4)ccc3c3c2c2ccc(-c4ccc5ccccc5c4)cc2n3-c2ccccc2)cc1.
What is the InChIKey of 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid?
The InChIKey is INEUBAZWRWBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2.C26H16Br2N2.C10H9BO2/c1-3-15-39(16-4-1)47-43-29-37(35-21-19-31-11-7-9-13-33(31)27-35)23-25-41(43)46-45(47)42-26-24-38(30-44(42)48(46)40-17-5-2-6-18-40)36-22-20-32-12-8-10-14-34(32)28-36;27-17-11-13-21-23(15-17)29(19-7-3-1-4-8-19)25-22-14-12-18(28)16-24(22)30(26(21)25)20-9-5-2-6-10-20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-30H;1-16H;1-7,12-13H.
What are the key properties of 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid?
2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid has a molecular weight of 1298.99 g/mol, XLogP of 21.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-5,10-diphenylindolo[3,2-b]indole;2,7-dinaphthalen-2-yl-5,10-diphenylindolo[3,2-b]indole;naphthalen-2-ylboronic acid is sourced from PubChem (CID 158748716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).