10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene

C68H61N5S2 — CID 136746596

IUPAC10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
SMILESCc1cc(C)c(-c2c3nc(c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc(s4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4nc(c5ccc([nH]5)c(-c5c(C)cc(C)cc5C)c5ccc2s5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C68H61N5S2/c1-35-27-39(5)61(40(6)28-35)65-53-19-15-49(70-53)47-13-14-48(69-47)50-16-20-54(71-50)66(62-41(7)29-36(2)30-42(62)8)58-24-26-60(75-58)68(64-45(11)33-38(4)34-46(64)12)56-22-18-52(73-56)51-17-21-55(72-51)67(59-25-23-57(65)74-59)63-43(9)31-37(3)32-44(63)10/h13-34,70-72H,1-12H3/b49-47+,50-48-,52-51+,65-53-,65-57+,66-54+,66-58+,67-55+,67-59+,68-56-,68-60+
InChIKeyWJEACBMLXQGWCV-AJXWXOKGSA-N
MW1012.40 g/mol
LogP19.62
Rot. Bonds4

About 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene

10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene (PubChem CID 136746596) has the molecular formula C68H61N5S2 and a molecular weight of 1012.40 g/mol. Its IUPAC name is 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene.

Molecular Properties

Compound Name10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
PubChem CID136746596
Molecular FormulaC68H61N5S2
Molecular Weight1012.40 g/mol
Exact Mass1011.44
IUPAC Name10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
SMILESCc1cc(C)c(-c2c3nc(c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc(s4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4nc(c5ccc([nH]5)c(-c5c(C)cc(C)cc5C)c5ccc2s5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C68H61N5S2/c1-35-27-39(5)61(40(6)28-35)65-53-19-15-49(70-53)47-13-14-48(69-47)50-16-20-54(71-50)66(62-41(7)29-36(2)30-42(62)8)58-24-26-60(75-58)68(64-45(11)33-38(4)34-46(64)12)56-22-18-52(73-56)51-17-21-55(72-51)67(59-25-23-57(65)74-59)63-43(9)31-37(3)32-44(63)10/h13-34,70-72H,1-12H3/b49-47+,50-48-,52-51+,65-53-,65-57+,66-54+,66-58+,67-55+,67-59+,68-56-,68-60+
InChIKeyWJEACBMLXQGWCV-AJXWXOKGSA-N
XLogP19.62
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.40
LogP ≤ 519.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene with MolForge

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Related Compounds

6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
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10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
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N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
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10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11411742

Frequently Asked Questions

What is the IUPAC name of 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene?
The IUPAC name of 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene (CID 136746596) is 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene.
What is the SMILES notation for 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene?
The canonical SMILES for 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene is Cc1cc(C)c(-c2c3nc(c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc(s4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4nc(c5ccc([nH]5)c(-c5c(C)cc(C)cc5C)c5ccc2s5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene?
The InChIKey is WJEACBMLXQGWCV-AJXWXOKGSA-N. The full InChI is InChI=1S/C68H61N5S2/c1-35-27-39(5)61(40(6)28-35)65-53-19-15-49(70-53)47-13-14-48(69-47)50-16-20-54(71-50)66(62-41(7)29-36(2)30-42(62)8)58-24-26-60(75-58)68(64-45(11)33-38(4)34-46(64)12)56-22-18-52(73-56)51-17-21-55(72-51)67(59-25-23-57(65)74-59)63-43(9)31-37(3)32-44(63)10/h13-34,70-72H,1-12H3/b49-47+,50-48-,52-51+,65-53-,65-57+,66-54+,66-58+,67-55+,67-59+,68-56-,68-60+.
What are the key properties of 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene?
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene has a molecular weight of 1012.40 g/mol, XLogP of 19.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene is sourced from PubChem (CID 136746596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).