(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol

C45H33BrO — CID 88568284

IUPAC(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol
SMILESOC(c1ccc(Br)cc1)(c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1)c1ccccc1C1=CC=CCC1
InChIInChI=1S/C45H33BrO/c46-36-29-27-35(28-30-36)45(47,42-22-12-11-17-37(42)31-13-3-1-4-14-31)34-25-23-33(24-26-34)44-40-20-9-7-18-38(40)43(32-15-5-2-6-16-32)39-19-8-10-21-41(39)44/h1-3,5-13,15-30,47H,4,14H2
InChIKeyGTTYLZOCWHVUIB-UHFFFAOYSA-N
MW669.66 g/mol
LogP12.11
Rot. Bonds6

About (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol

(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol (PubChem CID 88568284) has the molecular formula C45H33BrO and a molecular weight of 669.66 g/mol. Its IUPAC name is (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol.

Molecular Properties

Compound Name(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol
PubChem CID88568284
Molecular FormulaC45H33BrO
Molecular Weight669.66 g/mol
Exact Mass668.17
IUPAC Name(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol
SMILESOC(c1ccc(Br)cc1)(c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1)c1ccccc1C1=CC=CCC1
InChIInChI=1S/C45H33BrO/c46-36-29-27-35(28-30-36)45(47,42-22-12-11-17-37(42)31-13-3-1-4-14-31)34-25-23-33(24-26-34)44-40-20-9-7-18-38(40)43(32-15-5-2-6-16-32)39-19-8-10-21-41(39)44/h1-3,5-13,15-30,47H,4,14H2
InChIKeyGTTYLZOCWHVUIB-UHFFFAOYSA-N
XLogP12.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.66
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol?
The IUPAC name of (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol (CID 88568284) is (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol.
What is the SMILES notation for (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol?
The canonical SMILES for (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol is OC(c1ccc(Br)cc1)(c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1)c1ccccc1C1=CC=CCC1.
What is the InChIKey of (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol?
The InChIKey is GTTYLZOCWHVUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BrO/c46-36-29-27-35(28-30-36)45(47,42-22-12-11-17-37(42)31-13-3-1-4-14-31)34-25-23-33(24-26-34)44-40-20-9-7-18-38(40)43(32-15-5-2-6-16-32)39-19-8-10-21-41(39)44/h1-3,5-13,15-30,47H,4,14H2.
What are the key properties of (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol?
(4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol has a molecular weight of 669.66 g/mol, XLogP of 12.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol is sourced from PubChem (CID 88568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).