7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine

C53H31N3O2S2 — CID 163985354

IUPAC7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2nc4oc5cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc5c4cc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C53H31N3O2S2/c1-3-13-32(14-4-1)55(44-21-11-19-40-38-17-7-9-23-48(38)59-50(40)44)34-25-27-36-42-31-43-37-28-26-35(30-47(37)58-53(43)54-52(42)57-46(36)29-34)56(33-15-5-2-6-16-33)45-22-12-20-41-39-18-8-10-24-49(39)60-51(41)45/h1-31H
InChIKeyTVUVVGYJQOPKMK-UHFFFAOYSA-N
MW805.98 g/mol
LogP16.56
Rot. Bonds6

About 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine

7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine (PubChem CID 163985354) has the molecular formula C53H31N3O2S2 and a molecular weight of 805.98 g/mol. Its IUPAC name is 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
PubChem CID163985354
Molecular FormulaC53H31N3O2S2
Molecular Weight805.98 g/mol
Exact Mass805.19
IUPAC Name7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2nc4oc5cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc5c4cc23)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C53H31N3O2S2/c1-3-13-32(14-4-1)55(44-21-11-19-40-38-17-7-9-23-48(38)59-50(40)44)34-25-27-36-42-31-43-37-28-26-35(30-47(37)58-53(43)54-52(42)57-46(36)29-34)56(33-15-5-2-6-16-33)45-22-12-20-41-39-18-8-10-24-49(39)60-51(41)45/h1-31H
InChIKeyTVUVVGYJQOPKMK-UHFFFAOYSA-N
XLogP16.56
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine with MolForge

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Related Compounds

N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209
N-dibenzothiophen-4-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
CID 169295126
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-dibenzothiophen-4-yl-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine
CID 154605494
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
3-N-(2-chlorodibenzothiophen-4-yl)-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146550536

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine?
The IUPAC name of 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine (CID 163985354) is 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine is c1ccc(N(c2ccc3c(c2)oc2nc4oc5cc(N(c6ccccc6)c6cccc7c6sc6ccccc67)ccc5c4cc23)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine?
The InChIKey is TVUVVGYJQOPKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2S2/c1-3-13-32(14-4-1)55(44-21-11-19-40-38-17-7-9-23-48(38)59-50(40)44)34-25-27-36-42-31-43-37-28-26-35(30-47(37)58-53(43)54-52(42)57-46(36)29-34)56(33-15-5-2-6-16-33)45-22-12-20-41-39-18-8-10-24-49(39)60-51(41)45/h1-31H.
What are the key properties of 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine?
7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine has a molecular weight of 805.98 g/mol, XLogP of 16.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine is sourced from PubChem (CID 163985354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).