5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

C62H62N2S2 — CID 59181876

IUPAC5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc3c24)cc1
InChIInChI=1S/C62H62N2S2/c1-59(2,3)39-16-24-43(25-17-39)63(44-26-18-40(19-27-44)60(4,5)6)47-32-34-49-52-38-56-57(51-14-13-15-53(58(51)52)65-54(49)36-47)50-35-33-48(37-55(50)66-56)64(45-28-20-41(21-29-45)61(7,8)9)46-30-22-42(23-31-46)62(10,11)12/h13-38H,1-12H3
InChIKeyKHQSXDFRVIBXTJ-UHFFFAOYSA-N
MW899.33 g/mol
LogP19.47
Rot. Bonds6

About 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine

5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (PubChem CID 59181876) has the molecular formula C62H62N2S2 and a molecular weight of 899.33 g/mol. Its IUPAC name is 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.

Molecular Properties

Compound Name5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
PubChem CID59181876
Molecular FormulaC62H62N2S2
Molecular Weight899.33 g/mol
Exact Mass898.44
IUPAC Name5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc3c24)cc1
InChIInChI=1S/C62H62N2S2/c1-59(2,3)39-16-24-43(25-17-39)63(44-26-18-40(19-27-44)60(4,5)6)47-32-34-49-52-38-56-57(51-14-13-15-53(58(51)52)65-54(49)36-47)50-35-33-48(37-55(50)66-56)64(45-28-20-41(21-29-45)61(7,8)9)46-30-22-42(23-31-46)62(10,11)12/h13-38H,1-12H3
InChIKeyKHQSXDFRVIBXTJ-UHFFFAOYSA-N
XLogP19.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.33
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine with MolForge

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Related Compounds

5-N,5-N,18-N,18-N-tetranaphthalen-1-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182305
5-N,18-N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-N,18-N-diphenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182358
5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-N,18-N-diphenyl-18-N-(4-phenylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 70923436
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260229
5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
CID 59182450
16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121296002
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260212
[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane
CID 140727585
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
7-tert-butyl-N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine
CID 129118404
5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 168725557
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174290586

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The IUPAC name of 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine (CID 59181876) is 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine.
What is the SMILES notation for 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The canonical SMILES for 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2sc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc3c24)cc1.
What is the InChIKey of 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
The InChIKey is KHQSXDFRVIBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2S2/c1-59(2,3)39-16-24-43(25-17-39)63(44-26-18-40(19-27-44)60(4,5)6)47-32-34-49-52-38-56-57(51-14-13-15-53(58(51)52)65-54(49)36-47)50-35-33-48(37-55(50)66-56)64(45-28-20-41(21-29-45)61(7,8)9)46-30-22-42(23-31-46)62(10,11)12/h13-38H,1-12H3.
What are the key properties of 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine?
5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine has a molecular weight of 899.33 g/mol, XLogP of 19.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine is sourced from PubChem (CID 59181876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).