[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene

C88H60BBrO2 — CID 160812396

IUPAC[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene
SMILESBrc1cccc2c1ccc1ccccc12.C=Cc1c(C=C)c(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2c1B(O)O.c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc4c3ccc3ccccc34)c3ccccc23)c1
InChIInChI=1S/C44H28.C30H23BO2.C14H9Br/c1-3-17-33-29(12-1)14-10-23-35(33)31-15-9-16-32(28-31)43-39-19-5-7-21-41(39)44(42-22-8-6-20-40(42)43)38-25-11-24-36-34-18-4-2-13-30(34)26-27-37(36)38;1-3-23-24(4-2)30(31(32)33)28-17-8-7-16-27(28)29(23)22-14-9-13-21(19-22)26-18-10-12-20-11-5-6-15-25(20)26;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-28H;3-19,32-33H,1-2H2;1-9H
InChIKeySELVDJMTMSQTLG-UHFFFAOYSA-N
MW1240.16 g/mol
LogP23.50
Rot. Bonds8

About [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene

[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene (PubChem CID 160812396) has the molecular formula C88H60BBrO2 and a molecular weight of 1240.16 g/mol. Its IUPAC name is [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene.

Molecular Properties

Compound Name[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene
PubChem CID160812396
Molecular FormulaC88H60BBrO2
Molecular Weight1240.16 g/mol
Exact Mass1238.39
IUPAC Name[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene
SMILESBrc1cccc2c1ccc1ccccc12.C=Cc1c(C=C)c(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2c1B(O)O.c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc4c3ccc3ccccc34)c3ccccc23)c1
InChIInChI=1S/C44H28.C30H23BO2.C14H9Br/c1-3-17-33-29(12-1)14-10-23-35(33)31-15-9-16-32(28-31)43-39-19-5-7-21-41(39)44(42-22-8-6-20-40(42)43)38-25-11-24-36-34-18-4-2-13-30(34)26-27-37(36)38;1-3-23-24(4-2)30(31(32)33)28-17-8-7-16-27(28)29(23)22-14-9-13-21(19-22)26-18-10-12-20-11-5-6-15-25(20)26;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-28H;3-19,32-33H,1-2H2;1-9H
InChIKeySELVDJMTMSQTLG-UHFFFAOYSA-N
XLogP23.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.16
LogP ≤ 523.50
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'}

Analyze [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene with MolForge

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Related Compounds

9-(3-naphthalen-1-ylphenyl)-10-(6-phenanthren-1-ylnaphthalen-2-yl)anthracene
CID 58194379
9-[3-(2-bromonaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 175622318
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9-phenanthren-1-yl-10-[3-(3-phenylphenyl)phenyl]anthracene
CID 176590384
(10-naphthalen-1-ylanthracen-9-yl)boronic acid
CID 23088558
9-naphthalen-1-yl-10-(3-phenanthren-2-ylphenyl)anthracene
CID 58194236
9-naphthalen-1-yl-10-[3-[3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]naphthalen-2-yl]phenyl]anthracene
CID 168786911
2-naphthalen-1-yl-9-phenanthren-9-yl-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58323576
9-naphthalen-1-yl-10-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]anthracene
CID 153466528
2,9-dinaphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene
CID 58323142
1-bromo-5-(4-bromophenyl)naphthalene;(4-bromophenyl)boronic acid;1,5-dibromonaphthalene;(10-phenylanthracen-9-yl)boronic acid;9-phenyl-10-[4-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]phenyl]anthracene
CID 157421557
[4-(1,2-dihydroacenaphthylen-4-yl)-2,3-bis(ethenyl)naphthalen-1-yl]boronic acid
CID 143152304

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene?
The IUPAC name of [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene (CID 160812396) is [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene.
What is the SMILES notation for [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene?
The canonical SMILES for [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene is Brc1cccc2c1ccc1ccccc12.C=Cc1c(C=C)c(-c2cccc(-c3cccc4ccccc34)c2)c2ccccc2c1B(O)O.c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc4c3ccc3ccccc34)c3ccccc23)c1.
What is the InChIKey of [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene?
The InChIKey is SELVDJMTMSQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28.C30H23BO2.C14H9Br/c1-3-17-33-29(12-1)14-10-23-35(33)31-15-9-16-32(28-31)43-39-19-5-7-21-41(39)44(42-22-8-6-20-40(42)43)38-25-11-24-36-34-18-4-2-13-30(34)26-27-37(36)38;1-3-23-24(4-2)30(31(32)33)28-17-8-7-16-27(28)29(23)22-14-9-13-21(19-22)26-18-10-12-20-11-5-6-15-25(20)26;15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-28H;3-19,32-33H,1-2H2;1-9H.
What are the key properties of [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene?
[2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene has a molecular weight of 1240.16 g/mol, XLogP of 23.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(ethenyl)-4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]boronic acid;1-bromophenanthrene;9-(3-naphthalen-1-ylphenyl)-10-phenanthren-1-ylanthracene is sourced from PubChem (CID 160812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).