5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine

C48H35N — CID 174264227

IUPAC5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(C5=Nc6ccccc6C(c6ccccc6)CC5)cc4)c4ccccc34)c2)cc1
InChIInChI=1S/C48H35N/c1-3-14-33(15-4-1)37-18-13-19-38(32-37)48-43-23-9-7-21-41(43)47(42-22-8-10-24-44(42)48)36-28-26-35(27-29-36)45-31-30-39(34-16-5-2-6-17-34)40-20-11-12-25-46(40)49-45/h1-29,32,39H,30-31H2
InChIKeyXKAFEXNXTINECT-UHFFFAOYSA-N
MW625.82 g/mol
LogP13.04
Rot. Bonds5

About 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine

5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine (PubChem CID 174264227) has the molecular formula C48H35N and a molecular weight of 625.82 g/mol. Its IUPAC name is 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine
PubChem CID174264227
Molecular FormulaC48H35N
Molecular Weight625.82 g/mol
Exact Mass625.28
IUPAC Name5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(C5=Nc6ccccc6C(c6ccccc6)CC5)cc4)c4ccccc34)c2)cc1
InChIInChI=1S/C48H35N/c1-3-14-33(15-4-1)37-18-13-19-38(32-37)48-43-23-9-7-21-41(43)47(42-22-8-10-24-44(42)48)36-28-26-35(27-29-36)45-31-30-39(34-16-5-2-6-17-34)40-20-11-12-25-46(40)49-45/h1-29,32,39H,30-31H2
InChIKeyXKAFEXNXTINECT-UHFFFAOYSA-N
XLogP13.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(3-phenylphenyl)-10-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557543
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole
CID 169070785
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
8-[10-(2,4-diphenylphenyl)anthracen-9-yl]-2-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
CID 143477654
9-phenyl-10-[5-phenyl-8-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837443
9-(3-phenylphenyl)-10-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 153438367
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene
CID 58151267

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine (CID 174264227) is 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc(C5=Nc6ccccc6C(c6ccccc6)CC5)cc4)c4ccccc34)c2)cc1.
What is the InChIKey of 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine?
The InChIKey is XKAFEXNXTINECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N/c1-3-14-33(15-4-1)37-18-13-19-38(32-37)48-43-23-9-7-21-41(43)47(42-22-8-10-24-44(42)48)36-28-26-35(27-29-36)45-31-30-39(34-16-5-2-6-17-34)40-20-11-12-25-46(40)49-45/h1-29,32,39H,30-31H2.
What are the key properties of 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine?
5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine has a molecular weight of 625.82 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 174264227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).