20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine

C56H35NOS — CID 139549006

IUPAC20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine
SMILESC(=C(\c1ccccc1)c1cc2c(oc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c23)c2ccccc12)\c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C56H35NOS/c1-4-18-36(19-5-1)47(32-38-34-52-53(44-28-14-12-25-41(38)44)46-30-16-17-31-51(46)59-52)48-35-49-54-50(57(39-21-6-2-7-22-39)40-23-8-3-9-24-40)33-37-20-10-11-26-42(37)56(54)58-55(49)45-29-15-13-27-43(45)48/h1-35H/b47-32+
InChIKeyAPYCEGLKAXUSAF-IUQVKIOSSA-N
MW769.97 g/mol
LogP16.47
Rot. Bonds6

About 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine

20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine (PubChem CID 139549006) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine.

Molecular Properties

Compound Name20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine
PubChem CID139549006
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC Name20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine
SMILESC(=C(\c1ccccc1)c1cc2c(oc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c23)c2ccccc12)\c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C56H35NOS/c1-4-18-36(19-5-1)47(32-38-34-52-53(44-28-14-12-25-41(38)44)46-30-16-17-31-51(46)59-52)48-35-49-54-50(57(39-21-6-2-7-22-39)40-23-8-3-9-24-40)33-37-20-10-11-26-42(37)56(54)58-55(49)45-29-15-13-27-43(45)48/h1-35H/b47-32+
InChIKeyAPYCEGLKAXUSAF-IUQVKIOSSA-N
XLogP16.47
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine with MolForge

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Related Compounds

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N-naphthalen-2-yl-N-phenyl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
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N-dibenzothiophen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170040717
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
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N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
CID 171433463
4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263128
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-4-amine
CID 170040170
6-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-N-naphthalen-2-yl-N-phenyldibenzofuran-4-amine
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Frequently Asked Questions

What is the IUPAC name of 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine?
The IUPAC name of 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine (CID 139549006) is 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine.
What is the SMILES notation for 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine?
The canonical SMILES for 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine is C(=C(\c1ccccc1)c1cc2c(oc3c4ccccc4cc(N(c4ccccc4)c4ccccc4)c23)c2ccccc12)\c1cc2sc3ccccc3c2c2ccccc12.
What is the InChIKey of 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine?
The InChIKey is APYCEGLKAXUSAF-IUQVKIOSSA-N. The full InChI is InChI=1S/C56H35NOS/c1-4-18-36(19-5-1)47(32-38-34-52-53(44-28-14-12-25-41(38)44)46-30-16-17-31-51(46)59-52)48-35-49-54-50(57(39-21-6-2-7-22-39)40-23-8-3-9-24-40)33-37-20-10-11-26-42(37)56(54)58-55(49)45-29-15-13-27-43(45)48/h1-35H/b47-32+.
What are the key properties of 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine?
20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine has a molecular weight of 769.97 g/mol, XLogP of 16.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(E)-2-naphtho[2,1-b][1]benzothiol-5-yl-1-phenylethenyl]-N,N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-3-amine is sourced from PubChem (CID 139549006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).