2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene

C62H41BBr2O2 — CID 158359204

IUPAC2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene
SMILESBrc1ccc2cc(Br)ccc2c1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c1)c1ccccc12
InChIInChI=1S/C38H24.C14H11BO2.C10H6Br2/c1-3-11-31-27(9-1)23-37(35-15-7-5-13-33(31)35)29-19-17-26-22-30(20-18-25(26)21-29)38-24-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-24H;1-9,16-17H;1-6H
InChIKeyGTGKMRXKDLMCOB-UHFFFAOYSA-N
MW988.63 g/mol
LogP16.82
Rot. Bonds3

About 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene

2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene (PubChem CID 158359204) has the molecular formula C62H41BBr2O2 and a molecular weight of 988.63 g/mol. Its IUPAC name is 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene.

Molecular Properties

Compound Name2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene
PubChem CID158359204
Molecular FormulaC62H41BBr2O2
Molecular Weight988.63 g/mol
Exact Mass986.16
IUPAC Name2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene
SMILESBrc1ccc2cc(Br)ccc2c1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c1)c1ccccc12
InChIInChI=1S/C38H24.C14H11BO2.C10H6Br2/c1-3-11-31-27(9-1)23-37(35-15-7-5-13-33(31)35)29-19-17-26-22-30(20-18-25(26)21-29)38-24-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-24H;1-9,16-17H;1-6H
InChIKeyGTGKMRXKDLMCOB-UHFFFAOYSA-N
XLogP16.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.63
LogP ≤ 516.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene?
The IUPAC name of 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene (CID 158359204) is 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene.
What is the SMILES notation for 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene?
The canonical SMILES for 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene is Brc1ccc2cc(Br)ccc2c1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c1)c1ccccc12.
What is the InChIKey of 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene?
The InChIKey is GTGKMRXKDLMCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24.C14H11BO2.C10H6Br2/c1-3-11-31-27(9-1)23-37(35-15-7-5-13-33(31)35)29-19-17-26-22-30(20-18-25(26)21-29)38-24-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-24H;1-9,16-17H;1-6H.
What are the key properties of 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene?
2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene has a molecular weight of 988.63 g/mol, XLogP of 16.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene is sourced from PubChem (CID 158359204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).