N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine

C47H41NS — CID 139554995

IUPACN-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine
SMILESCC1=C(N(C2=CCCC=C2)C(C)c2cccc(-c3cccc(-c4ccc(-c5ccc6c(c5)C=Cc5ccccc5S6)cc4)c3)c2)C=CCC1
InChIInChI=1S/C47H41NS/c1-33-12-6-8-20-45(33)48(44-18-4-3-5-19-44)34(2)38-14-10-16-40(30-38)41-17-11-15-39(31-41)35-22-24-36(25-23-35)42-28-29-47-43(32-42)27-26-37-13-7-9-21-46(37)49-47/h4,7-11,13-32,34H,3,5-6,12H2,1-2H3
InChIKeySUSOEMRWPSXTRH-UHFFFAOYSA-N
MW651.92 g/mol
LogP13.54
Rot. Bonds7

About N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine

N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine (PubChem CID 139554995) has the molecular formula C47H41NS and a molecular weight of 651.92 g/mol. Its IUPAC name is N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine
PubChem CID139554995
Molecular FormulaC47H41NS
Molecular Weight651.92 g/mol
Exact Mass651.30
IUPAC NameN-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine
SMILESCC1=C(N(C2=CCCC=C2)C(C)c2cccc(-c3cccc(-c4ccc(-c5ccc6c(c5)C=Cc5ccccc5S6)cc4)c3)c2)C=CCC1
InChIInChI=1S/C47H41NS/c1-33-12-6-8-20-45(33)48(44-18-4-3-5-19-44)34(2)38-14-10-16-40(30-38)41-17-11-15-39(31-41)35-22-24-36(25-23-35)42-28-29-47-43(32-42)27-26-37-13-7-9-21-46(37)49-47/h4,7-11,13-32,34H,3,5-6,12H2,1-2H3
InChIKeySUSOEMRWPSXTRH-UHFFFAOYSA-N
XLogP13.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine with MolForge

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Related Compounds

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CID 49781453
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
1-Methyl-4-[3-(4-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781678
1-(8-Mesityl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 49781681
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 13076182
1-Methyl-4-naphtho[2,3-b][1]benzothiepin-12-ylpiperazine
CID 12228103
3,17-Bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene
CID 101460190
8,17-Bis(pyren-1-ylmethyl)-6,7,8,9,15,16,17,18-octahydrodibenzo[f,m][1,8,4,11]dithiadiazacyclotetradecine
CID 129838121
1-[4-[3-[1-(dimethylamino)propyl]naphthalen-1-yl]sulfanylnaphthalen-2-yl]-N,N-dimethylpropan-1-amine
CID 67282233
4-cyclohepta-2,5-dien-1-yl-N-[4-[4-[[4-(3-methylidene-2-thiabicyclo[9.4.0]pentadeca-1(11),4,7,12,14-pentaen-13-yl)cyclohexa-1,5-dien-1-yl]-(3-methyl-2-prop-1-enylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,5-dien-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 90800259
2-methylidene-N-(2-methylphenyl)-N-phenyl-9-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-3H-1-benzothionin-5-amine
CID 118439135
2-Phenyl-6-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl)-1,2-dihydropyridine
CID 118860865

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine (CID 139554995) is N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine is CC1=C(N(C2=CCCC=C2)C(C)c2cccc(-c3cccc(-c4ccc(-c5ccc6c(c5)C=Cc5ccccc5S6)cc4)c3)c2)C=CCC1.
What is the InChIKey of N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is SUSOEMRWPSXTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41NS/c1-33-12-6-8-20-45(33)48(44-18-4-3-5-19-44)34(2)38-14-10-16-40(30-38)41-17-11-15-39(31-41)35-22-24-36(25-23-35)42-28-29-47-43(32-42)27-26-37-13-7-9-21-46(37)49-47/h4,7-11,13-32,34H,3,5-6,12H2,1-2H3.
What are the key properties of N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine?
N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 651.92 g/mol, XLogP of 13.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139554995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).