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

C66H53N3S — CID 164840134

IUPAC10-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
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4cc5c(cc4cc23)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4cc(-c6ccccc6)ccc4n5c23)cc1
InChIInChI=1S/C66H53N3S/c1-65(2,3)46-23-27-50(28-24-46)67(48-18-12-8-13-19-48)52-31-32-53-56-38-44-37-55-54-33-35-59(68(49-20-14-9-15-21-49)51-29-25-47(26-30-51)66(4,5)6)63-57-36-43(42-16-10-7-11-17-42)22-34-58(57)69(64(54)63)60(55)39-45(44)40-61(56)70-62(53)41-52/h7-41H,1-6H3
InChIKeyJDKYZJCGJSXINO-UHFFFAOYSA-N
MW920.24 g/mol
LogP19.56
Rot. Bonds7

About 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

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 (PubChem CID 164840134) has the molecular formula C66H53N3S and a molecular weight of 920.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID164840134
Molecular FormulaC66H53N3S
Molecular Weight920.24 g/mol
Exact Mass919.40
IUPAC Name10-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
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4cc5c(cc4cc23)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4cc(-c6ccccc6)ccc4n5c23)cc1
InChIInChI=1S/C66H53N3S/c1-65(2,3)46-23-27-50(28-24-46)67(48-18-12-8-13-19-48)52-31-32-53-56-38-44-37-55-54-33-35-59(68(49-20-14-9-15-21-49)51-29-25-47(26-30-51)66(4,5)6)63-57-36-43(42-16-10-7-11-17-42)22-34-58(57)69(64(54)63)60(55)39-45(44)40-61(56)70-62(53)41-52/h7-41H,1-6H3
InChIKeyJDKYZJCGJSXINO-UHFFFAOYSA-N
XLogP19.56
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.24
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-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 164840313
23-tert-butyl-10-N,27-N-bis(4-deuteriophenyl)-10-N,27-N-bis[4-(4-deuteriophenyl)phenyl]-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 164840338
9,24-bis(4-tert-butylphenyl)-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167343490
26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine
CID 164840283
9,24-ditert-butyl-13-N,28-N-bis(4-naphthalen-2-ylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167105330
9,24-ditert-butyl-15-N,15-N,30-N,30-N-tetraphenyl-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-15,30-diamine
CID 167343573
10,28-ditert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-14,24-diazanonacyclo[15.13.1.13,7.02,15.08,13.018,23.024,31.025,30.014,32]dotriaconta-1(31),2(15),3(32),4,6,8(13),9,11,16,18(23),19,21,25(30),26,28-pentadecaene-6,21-diamine
CID 167105305
N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355220
13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 171729182
8,23-ditert-butyl-13-N,13-N,28-N,28-N-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167343399
9,24-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167105037
9,24-ditert-butyl-13-N,28-N-bis(2,6-diphenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167105332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4cc5c(cc4cc23)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4cc(-c6ccccc6)ccc4n5c23)cc1.
What is the InChIKey of 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?
The InChIKey is JDKYZJCGJSXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53N3S/c1-65(2,3)46-23-27-50(28-24-46)67(48-18-12-8-13-19-48)52-31-32-53-56-38-44-37-55-54-33-35-59(68(49-20-14-9-15-21-49)51-29-25-47(26-30-51)66(4,5)6)63-57-36-43(42-16-10-7-11-17-42)22-34-58(57)69(64(54)63)60(55)39-45(44)40-61(56)70-62(53)41-52/h7-41H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 920.24 g/mol, XLogP of 19.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164840134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).