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

C66H64N2S2 — CID 155361329

IUPAC8-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(ccc4c5ccc6sc7c8ccc(N(c9ccc(C(C)(C)C)cc9)c9ccc(C(C)(C)C)cc9)cc8ccc7c6c5sc34)c2)cc1
InChIInChI=1S/C66H64N2S2/c1-63(2,3)43-15-23-47(24-16-43)67(48-25-17-44(18-26-48)64(4,5)6)51-31-35-53-41(39-51)13-33-55-56-37-38-58-59(62(56)70-60(53)55)57-34-14-42-40-52(32-36-54(42)61(57)69-58)68(49-27-19-45(20-28-49)65(7,8)9)50-29-21-46(22-30-50)66(10,11)12/h13-40H,1-12H3
InChIKeyKQWCMLWXQYBTFR-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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine

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 (PubChem CID 155361329) 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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine.

Molecular Properties

Compound Name8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
PubChem CID155361329
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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(ccc4c5ccc6sc7c8ccc(N(c9ccc(C(C)(C)C)cc9)c9ccc(C(C)(C)C)cc9)cc8ccc7c6c5sc34)c2)cc1
InChIInChI=1S/C66H64N2S2/c1-63(2,3)43-15-23-47(24-16-43)67(48-25-17-44(18-26-48)64(4,5)6)51-31-35-53-41(39-51)13-33-55-56-37-38-58-59(62(56)70-60(53)55)57-34-14-42-40-52(32-36-54(42)61(57)69-58)68(49-27-19-45(20-28-49)65(7,8)9)50-29-21-46(22-30-50)66(10,11)12/h13-40H,1-12H3
InChIKeyKQWCMLWXQYBTFR-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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine with MolForge

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Related Compounds

8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361291
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-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
8-N,23-N-diphenyl-8-N,23-N-bis(4-phenylphenyl)-3,28-dithiaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155361978
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-3,28-dithiaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155359707
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
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
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
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12,12-bis(trimethylsilyl)pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 140738163
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?
The IUPAC name of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]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) is 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.
What is the SMILES notation for 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?
The canonical SMILES for 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(ccc4c5ccc6sc7c8ccc(N(c9ccc(C(C)(C)C)cc9)c9ccc(C(C)(C)C)cc9)cc8ccc7c6c5sc34)c2)cc1.
What is the InChIKey of 8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-13,28-dithiaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?
The InChIKey is KQWCMLWXQYBTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2S2/c1-63(2,3)43-15-23-47(24-16-43)67(48-25-17-44(18-26-48)64(4,5)6)51-31-35-53-41(39-51)13-33-55-56-37-38-58-59(62(56)70-60(53)55)57-34-14-42-40-52(32-36-54(42)61(57)69-58)68(49-27-19-45(20-28-49)65(7,8)9)50-29-21-46(22-30-50)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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine?
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 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[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine is sourced from PubChem (CID 155361329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).