8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C66H64N2S2 — CID 155361291

IUPAC8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)sc2c4ccc3sc4cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5cc4c32)cc1
InChIInChI=1S/C66H64N2S2/c1-63(2,3)45-15-25-49(26-16-45)67(50-27-17-46(18-28-50)64(4,5)6)53-23-13-41-37-56-55-33-34-58-61(62(55)70-59(56)39-43(41)35-53)57-38-42-14-24-54(36-44(42)40-60(57)69-58)68(51-29-19-47(20-30-51)65(7,8)9)52-31-21-48(22-32-52)66(10,11)12/h13-40H,1-12H3
InChIKeyFJZBZXNXAUVMJL-UHFFFAOYSA-N
MW949.39 g/mol
LogP20.86
Rot. Bonds6

About 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 155361291) has the molecular formula C66H64N2S2 and a molecular weight of 949.39 g/mol. Its IUPAC name is 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

Compound Name8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
PubChem CID155361291
Molecular FormulaC66H64N2S2
Molecular Weight949.39 g/mol
Exact Mass948.45
IUPAC Name8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)sc2c4ccc3sc4cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5cc4c32)cc1
InChIInChI=1S/C66H64N2S2/c1-63(2,3)45-15-25-49(26-16-45)67(50-27-17-46(18-28-50)64(4,5)6)53-23-13-41-37-56-55-33-34-58-61(62(55)70-59(56)39-43(41)35-53)57-38-42-14-24-54(36-44(42)40-60(57)69-58)68(51-29-19-47(20-30-51)65(7,8)9)52-31-21-48(22-32-52)66(10,11)12/h13-40H,1-12H3
InChIKeyFJZBZXNXAUVMJL-UHFFFAOYSA-N
XLogP20.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.39
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine with MolForge

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Related Compounds

8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155361329
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
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
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzothiophen-3-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573298
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
7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497236
N,N-dinaphthalen-2-ylnaphtho[2,3-b][1]benzothiol-2-amine
CID 170272709
9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,18-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360437
7-N,7-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,19-diamine
CID 155007853
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
N,N-bis(naphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiol-3-amine
CID 159596394

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 155361291) is 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.
What is the SMILES notation for 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The canonical SMILES for 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)sc2c4ccc3sc4cc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5cc4c32)cc1.
What is the InChIKey of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
The InChIKey is FJZBZXNXAUVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2S2/c1-63(2,3)45-15-25-49(26-16-45)67(50-27-17-46(18-28-50)64(4,5)6)53-23-13-41-37-56-55-33-34-58-61(62(55)70-59(56)39-43(41)35-53)57-38-42-14-24-54(36-44(42)40-60(57)69-58)68(51-29-19-47(20-30-51)65(7,8)9)52-31-21-48(22-32-52)66(10,11)12/h13-40H,1-12H3.
What are the key properties of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 949.39 g/mol, XLogP of 20.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 155361291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).