(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine

C26H21N — CID 139039028

IUPAC(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine
SMILESC1=NC(c2ccccc2)=C(c2ccccc2)C=C2c3ccccc3CC[C@H]12
InChIInChI=1S/C26H21N/c1-3-9-19(10-4-1)25-17-24-22(16-15-20-11-7-8-14-23(20)24)18-27-26(25)21-12-5-2-6-13-21/h1-14,17-18,22H,15-16H2/t22-/m1/s1
InChIKeyPUIPBFQFYAAXAV-JOCHJYFZSA-N
MW347.46 g/mol
LogP6.29
Rot. Bonds2

About (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine

(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine (PubChem CID 139039028) has the molecular formula C26H21N and a molecular weight of 347.46 g/mol. Its IUPAC name is (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine.

Molecular Properties

Compound Name(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine
PubChem CID139039028
Molecular FormulaC26H21N
Molecular Weight347.46 g/mol
Exact Mass347.17
IUPAC Name(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine
SMILESC1=NC(c2ccccc2)=C(c2ccccc2)C=C2c3ccccc3CC[C@H]12
InChIInChI=1S/C26H21N/c1-3-9-19(10-4-1)25-17-24-22(16-15-20-11-7-8-14-23(20)24)18-27-26(25)21-12-5-2-6-13-21/h1-14,17-18,22H,15-16H2/t22-/m1/s1
InChIKeyPUIPBFQFYAAXAV-JOCHJYFZSA-N
XLogP6.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 122363894
6,6a-dihydro-5H-benzo[a]xanthene
CID 132502536
(6S,7S)-6-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 11841590
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CID 79429212
1,4-dimethyl-2-phenylcyclohexa-1,3-diene
CID 90955588
2-(4-methyl-3-phenylpyrazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 166437666
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one
CID 598547
2-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79428825
3-methylsulfanyl-4-phenyl-1,2-dihydronaphthalene
CID 164667981

Frequently Asked Questions

What is the IUPAC name of (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine?
The IUPAC name of (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine (CID 139039028) is (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine.
What is the SMILES notation for (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine?
The canonical SMILES for (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine is C1=NC(c2ccccc2)=C(c2ccccc2)C=C2c3ccccc3CC[C@H]12.
What is the InChIKey of (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine?
The InChIKey is PUIPBFQFYAAXAV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21N/c1-3-9-19(10-4-1)25-17-24-22(16-15-20-11-7-8-14-23(20)24)18-27-26(25)21-12-5-2-6-13-21/h1-14,17-18,22H,15-16H2/t22-/m1/s1.
What are the key properties of (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine?
(5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine has a molecular weight of 347.46 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-2,3-diphenyl-6,7-dihydro-5aH-benzo[g][2]benzazepine is sourced from PubChem (CID 139039028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).