5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine

C128H122N6S2 — CID 167706597

IUPAC5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2c4cccc5c6cc(N(c7ccc(-c8ccccc8)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1
InChIInChI=1S/C64H53N3S.C64H69N3S/c1-63(2,3)46-24-32-50(33-25-46)65(48-28-20-44(21-29-48)42-14-9-7-10-15-42)52-37-39-58-57(40-52)54-18-13-19-56-60(54)67(58)61-55-38-36-53(41-59(55)68-62(56)61)66(51-34-26-47(27-35-51)64(4,5)6)49-30-22-45(23-31-49)43-16-11-8-12-17-43;1-60(2,3)40-16-24-45(25-17-40)65(46-26-18-41(19-27-46)61(4,5)6)49-33-35-55-52(38-49)53-36-44(64(13,14)15)37-54-57(53)67(55)58-51-34-32-50(39-56(51)68-59(54)58)66(47-28-20-42(21-29-47)62(7,8)9)48-30-22-43(23-31-48)63(10,11)12/h7-41H,1-6H3;16-39H,1-15H3
InChIKeyZENNICFENRPYDB-UHFFFAOYSA-N
MW1808.56 g/mol
LogP38.40
Rot. Bonds14

About 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine

5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine (PubChem CID 167706597) has the molecular formula C128H122N6S2 and a molecular weight of 1808.56 g/mol. Its IUPAC name is 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine.

Molecular Properties

Compound Name5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine
PubChem CID167706597
Molecular FormulaC128H122N6S2
Molecular Weight1808.56 g/mol
Exact Mass1806.92
IUPAC Name5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2c4cccc5c6cc(N(c7ccc(-c8ccccc8)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1
InChIInChI=1S/C64H53N3S.C64H69N3S/c1-63(2,3)46-24-32-50(33-25-46)65(48-28-20-44(21-29-48)42-14-9-7-10-15-42)52-37-39-58-57(40-52)54-18-13-19-56-60(54)67(58)61-55-38-36-53(41-59(55)68-62(56)61)66(51-34-26-47(27-35-51)64(4,5)6)49-30-22-45(23-31-49)43-16-11-8-12-17-43;1-60(2,3)40-16-24-45(25-17-40)65(46-26-18-41(19-27-46)61(4,5)6)49-33-35-55-52(38-49)53-36-44(64(13,14)15)37-54-57(53)67(55)58-51-34-32-50(39-56(51)68-59(54)58)66(47-28-20-42(21-29-47)62(7,8)9)48-30-22-43(23-31-48)63(10,11)12/h7-41H,1-6H3;16-39H,1-15H3
InChIKeyZENNICFENRPYDB-UHFFFAOYSA-N
XLogP38.40
TPSA21.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001808.56
LogP ≤ 538.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
CID 166048690
9-N,9-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 138746114
14,24,29-tritert-butyl-N-phenyl-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138746118
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 157443033
6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
CID 166048686
10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N,23-triphenyl-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
CID 164840134
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-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745109
14,24,29-tritert-butyl-N-dibenzofuran-2-yl-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138746140
10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-bis(4-phenylphenyl)-13-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3,5,7(12),8,10,14,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
CID 164840282

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine?
The IUPAC name of 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine (CID 167706597) is 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine.
What is the SMILES notation for 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine?
The canonical SMILES for 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2c4cccc5c6cc(N(c7ccc(-c8ccccc8)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)ccc6n(c54)c32)cc1.
What is the InChIKey of 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine?
The InChIKey is ZENNICFENRPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53N3S.C64H69N3S/c1-63(2,3)46-24-32-50(33-25-46)65(48-28-20-44(21-29-48)42-14-9-7-10-15-42)52-37-39-58-57(40-52)54-18-13-19-56-60(54)67(58)61-55-38-36-53(41-59(55)68-62(56)61)66(51-34-26-47(27-35-51)64(4,5)6)49-30-22-45(23-31-49)43-16-11-8-12-17-43;1-60(2,3)40-16-24-45(25-17-40)65(46-26-18-41(19-27-46)61(4,5)6)49-33-35-55-52(38-49)53-36-44(64(13,14)15)37-54-57(53)67(55)58-51-34-32-50(39-56(51)68-59(54)58)66(47-28-20-42(21-29-47)62(7,8)9)48-30-22-43(23-31-48)63(10,11)12/h7-41H,1-6H3;16-39H,1-15H3.
What are the key properties of 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine?
5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine has a molecular weight of 1808.56 g/mol, XLogP of 38.40, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine is sourced from PubChem (CID 167706597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).