N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine

C64H35NS4 — CID 149367038

IUPACN-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)cc2)cc1
InChIInChI=1S/C64H35NS4/c1-2-8-36(9-3-1)37-14-18-46(19-15-37)65(47-20-16-42-30-51-59(34-44(42)26-47)68-55-24-22-53-61(63(51)55)49-28-38-10-4-6-12-40(38)32-57(49)66-53)48-21-17-43-31-52-60(35-45(43)27-48)69-56-25-23-54-62(64(52)56)50-29-39-11-5-7-13-41(39)33-58(50)67-54/h1-35H
InChIKeyYJBDWACEQGHZNO-UHFFFAOYSA-N
MW946.26 g/mol
LogP20.91
Rot. Bonds4

About N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine

N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine (PubChem CID 149367038) has the molecular formula C64H35NS4 and a molecular weight of 946.26 g/mol. Its IUPAC name is N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine.

Molecular Properties

Compound NameN-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
PubChem CID149367038
Molecular FormulaC64H35NS4
Molecular Weight946.26 g/mol
Exact Mass945.17
IUPAC NameN-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)cc2)cc1
InChIInChI=1S/C64H35NS4/c1-2-8-36(9-3-1)37-14-18-46(19-15-37)65(47-20-16-42-30-51-59(34-44(42)26-47)68-55-24-22-53-61(63(51)55)49-28-38-10-4-6-12-40(38)32-57(49)66-53)48-21-17-43-31-52-60(35-45(43)27-48)69-56-25-23-54-62(64(52)56)50-29-39-11-5-7-13-41(39)33-58(50)67-54/h1-35H
InChIKeyYJBDWACEQGHZNO-UHFFFAOYSA-N
XLogP20.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.26
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine?
The IUPAC name of N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine (CID 149367038) is N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine.
What is the SMILES notation for N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine?
The canonical SMILES for N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine is c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)c3ccc4cc5c(cc4c3)sc3ccc4sc6cc7ccccc7cc6c4c35)cc2)cc1.
What is the InChIKey of N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine?
The InChIKey is YJBDWACEQGHZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35NS4/c1-2-8-36(9-3-1)37-14-18-46(19-15-37)65(47-20-16-42-30-51-59(34-44(42)26-47)68-55-24-22-53-61(63(51)55)49-28-38-10-4-6-12-40(38)32-57(49)66-53)48-21-17-43-31-52-60(35-45(43)27-48)69-56-25-23-54-62(64(52)56)50-29-39-11-5-7-13-41(39)33-58(50)67-54/h1-35H.
What are the key properties of N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine?
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine has a molecular weight of 946.26 g/mol, XLogP of 20.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine is sourced from PubChem (CID 149367038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).