12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

C33H29NS — CID 174267950

IUPAC12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.CC1Cc2c(ccc3ccccc23)C2=C1CC(c1ccccc1)C=C2
InChIInChI=1S/C25H22.C8H7NS/c1-17-15-25-21-10-6-5-9-19(21)11-13-23(25)22-14-12-20(16-24(17)22)18-7-3-2-4-8-18;1-4-9-5-2-8-7(1)3-6-10-8/h2-14,17,20H,15-16H2,1H3;2-6H,1H2
InChIKeyBMUYQLKRYXTECF-UHFFFAOYSA-N
MW471.67 g/mol
LogP8.88
Rot. Bonds1

About 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (PubChem CID 174267950) has the molecular formula C33H29NS and a molecular weight of 471.67 g/mol. Its IUPAC name is 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
PubChem CID174267950
Molecular FormulaC33H29NS
Molecular Weight471.67 g/mol
Exact Mass471.20
IUPAC Name12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.CC1Cc2c(ccc3ccccc23)C2=C1CC(c1ccccc1)C=C2
InChIInChI=1S/C25H22.C8H7NS/c1-17-15-25-21-10-6-5-9-19(21)11-13-23(25)22-14-12-20(16-24(17)22)18-7-3-2-4-8-18;1-4-9-5-2-8-7(1)3-6-10-8/h2-14,17,20H,15-16H2,1H3;2-6H,1H2
InChIKeyBMUYQLKRYXTECF-UHFFFAOYSA-N
XLogP8.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
CID 174288932
9-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
CID 174286405
2-(3-bromo-2-chlorophenoxy)-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
CID 174594064
2-phenyl-1,2,11,12-tetrahydrochrysene
CID 174269120
1,2-dihydropyrazine;(12S)-2,12-dimethyl-2,3,11,12-tetrahydro-1H-chrysen-4-one
CID 174842368
1-methyl-1,2,11,12-tetrahydrochrysene
CID 174752179
8-bromo-2-phenyl-1,2,11,12-tetrahydrochrysene
CID 174272666
(1S,2S)-2-benzyl-1,2,11,12-tetrahydrochrysen-1-amine
CID 174735552
2-(4-methoxyphenyl)-1,2-dihydrophenanthrene
CID 174873984
2-(5,6,7,8-tetrahydrochrysen-6-ylamino)naphthalen-1-ol
CID 175277096
2-amino-3H-pteridin-4-one;1,12-dimethyl-1,2,11,12-tetrahydrochrysene
CID 174680248
2-methyl-1-(2-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-ylidene)-2,3-dihydrocyclopenta[a]naphthalene
CID 5245935

Frequently Asked Questions

What is the IUPAC name of 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The IUPAC name of 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (CID 174267950) is 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.
What is the SMILES notation for 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The canonical SMILES for 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is C1=Cc2sccc2CC=N1.CC1Cc2c(ccc3ccccc23)C2=C1CC(c1ccccc1)C=C2.
What is the InChIKey of 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The InChIKey is BMUYQLKRYXTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22.C8H7NS/c1-17-15-25-21-10-6-5-9-19(21)11-13-23(25)22-14-12-20(16-24(17)22)18-7-3-2-4-8-18;1-4-9-5-2-8-7(1)3-6-10-8/h2-14,17,20H,15-16H2,1H3;2-6H,1H2.
What are the key properties of 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine has a molecular weight of 471.67 g/mol, XLogP of 8.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is sourced from PubChem (CID 174267950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).