3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene

C88H58BBrO2 — CID 162212474

IUPAC3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
SMILESBrc1ccc2ccc3ccccc3c2c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4ccc5ccccc5c4c3)c3ccccc23)c1
InChIInChI=1S/C44H28.C30H21BO2.C14H9Br/c1-2-12-32-26-34(24-20-29(32)10-1)33-13-9-14-35(27-33)43-38-16-5-7-18-40(38)44(41-19-8-6-17-39(41)43)36-25-23-31-22-21-30-11-3-4-15-37(30)42(31)28-36;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-28H;1-19,32-33H;1-9H
InChIKeyZTANTBRWKYASFT-UHFFFAOYSA-N
MW1238.15 g/mol
LogP23.37
Rot. Bonds6

About 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene

3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene (PubChem CID 162212474) has the molecular formula C88H58BBrO2 and a molecular weight of 1238.15 g/mol. Its IUPAC name is 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene.

Molecular Properties

Compound Name3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
PubChem CID162212474
Molecular FormulaC88H58BBrO2
Molecular Weight1238.15 g/mol
Exact Mass1236.37
IUPAC Name3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
SMILESBrc1ccc2ccc3ccccc3c2c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4ccc5ccccc5c4c3)c3ccccc23)c1
InChIInChI=1S/C44H28.C30H21BO2.C14H9Br/c1-2-12-32-26-34(24-20-29(32)10-1)33-13-9-14-35(27-33)43-38-16-5-7-18-40(38)44(41-19-8-6-17-39(41)43)36-25-23-31-22-21-30-11-3-4-15-37(30)42(31)28-36;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-28H;1-19,32-33H;1-9H
InChIKeyZTANTBRWKYASFT-UHFFFAOYSA-N
XLogP23.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.15
LogP ≤ 523.37
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 161175720
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
9-(3-naphthalen-2-ylphenyl)-10-(6-phenanthren-3-ylnaphthalen-2-yl)anthracene
CID 58194491
9-bromo-10-naphthalen-2-ylanthracene;9-(4-bromophenyl)-10-naphthalen-2-ylanthracene;9-naphthalen-2-ylanthracene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid
CID 159162204
9-bromo-10-(3-naphthalen-2-ylphenyl)anthracene
CID 59523782
9-(7-naphthalen-2-ylnaphthalen-2-yl)-10-(3-naphthalen-2-ylphenyl)anthracene
CID 140927427
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
9-naphthalen-2-yl-10-[7-[7-[3-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]naphthalen-2-yl]anthracene
CID 172546693
2-(3-bromophenyl)dibenzofuran;[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160536031
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670

Frequently Asked Questions

What is the IUPAC name of 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene?
The IUPAC name of 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene (CID 162212474) is 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene.
What is the SMILES notation for 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene?
The canonical SMILES for 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene is Brc1ccc2ccc3ccccc3c2c1.OB(O)c1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4ccc5ccccc5c4c3)c3ccccc23)c1.
What is the InChIKey of 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene?
The InChIKey is ZTANTBRWKYASFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28.C30H21BO2.C14H9Br/c1-2-12-32-26-34(24-20-29(32)10-1)33-13-9-14-35(27-33)43-38-16-5-7-18-40(38)44(41-19-8-6-17-39(41)43)36-25-23-31-22-21-30-11-3-4-15-37(30)42(31)28-36;32-31(33)30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-28H;1-19,32-33H;1-9H.
What are the key properties of 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene?
3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene has a molecular weight of 1238.15 g/mol, XLogP of 23.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene is sourced from PubChem (CID 162212474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).