21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine

C52H34N2OS — CID 165090369

IUPAC21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine
SMILESc1ccc(C(Cc2ccc3oc4c(c3c2)c2cccc3c5c6cc7cc(N(c8ccccc8)c8ccccc8)ccc7cc6sc5n4c23)c2ccccc2)cc1
InChIInChI=1S/C52H34N2OS/c1-5-14-34(15-6-1)43(35-16-7-2-8-17-35)28-33-24-27-46-44(29-33)48-41-22-13-23-42-49-45-31-37-30-40(53(38-18-9-3-10-19-38)39-20-11-4-12-21-39)26-25-36(37)32-47(45)56-52(49)54(50(41)42)51(48)55-46/h1-27,29-32,43H,28H2
InChIKeyWPCUFQOGRAVZOG-UHFFFAOYSA-N
MW734.92 g/mol
LogP14.80
Rot. Bonds7

About 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine

21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine (PubChem CID 165090369) has the molecular formula C52H34N2OS and a molecular weight of 734.92 g/mol. Its IUPAC name is 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine.

Molecular Properties

Compound Name21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine
PubChem CID165090369
Molecular FormulaC52H34N2OS
Molecular Weight734.92 g/mol
Exact Mass734.24
IUPAC Name21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine
SMILESc1ccc(C(Cc2ccc3oc4c(c3c2)c2cccc3c5c6cc7cc(N(c8ccccc8)c8ccccc8)ccc7cc6sc5n4c23)c2ccccc2)cc1
InChIInChI=1S/C52H34N2OS/c1-5-14-34(15-6-1)43(35-16-7-2-8-17-35)28-33-24-27-46-44(29-33)48-41-22-13-23-42-49-45-31-37-30-40(53(38-18-9-3-10-19-38)39-20-11-4-12-21-39)26-25-36(37)32-47(45)56-52(49)54(50(41)42)51(48)55-46/h1-27,29-32,43H,28H2
InChIKeyWPCUFQOGRAVZOG-UHFFFAOYSA-N
XLogP14.80
TPSA20.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.92
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine with MolForge

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Related Compounds

20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine
CID 164961885
7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
CID 164950595
7-N,7-N,23-N,23-N-tetraphenyl-13-thia-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(26),2(14),3(12),4,6,8,10,16,18,20,22,24-dodecaene-7,23-diamine
CID 164957633
7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine
CID 165053536
8-N,8-N,23-N,23-N-tetraphenyl-13-oxa-18-thiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155644990
8-N,8-N-dinaphthalen-2-yl-2-N-naphtho[2,1-b][1]benzofuran-10-yl-2-N-phenyldibenzothiophene-2,8-diamine
CID 170044237
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
N-[5-(1,2-diphenylethyl)naphtho[1,2-b][1]benzothiol-9-yl]-N-phenyldibenzofuran-2-amine
CID 152892204
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
8-N,23-N-dinaphthalen-1-yl-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155360628
17-N,29-N-di(dibenzofuran-2-yl)-17-N,29-N-diphenyl-9-thia-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene-17,29-diamine
CID 176726598

Frequently Asked Questions

What is the IUPAC name of 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine?
The IUPAC name of 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine (CID 165090369) is 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine.
What is the SMILES notation for 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine?
The canonical SMILES for 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine is c1ccc(C(Cc2ccc3oc4c(c3c2)c2cccc3c5c6cc7cc(N(c8ccccc8)c8ccccc8)ccc7cc6sc5n4c23)c2ccccc2)cc1.
What is the InChIKey of 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine?
The InChIKey is WPCUFQOGRAVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2OS/c1-5-14-34(15-6-1)43(35-16-7-2-8-17-35)28-33-24-27-46-44(29-33)48-41-22-13-23-42-49-45-31-37-30-40(53(38-18-9-3-10-19-38)39-20-11-4-12-21-39)26-25-36(37)32-47(45)56-52(49)54(50(41)42)51(48)55-46/h1-27,29-32,43H,28H2.
What are the key properties of 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine?
21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine has a molecular weight of 734.92 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine is sourced from PubChem (CID 165090369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).