2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione

C50H26N4S10 — CID 101342316

IUPAC2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione
SMILESS=c1sc2c(s1)SC1=C(S2)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C2=C1Sc1sc(=S)sc1S2
InChIInChI=1S/C50H26N4S10/c55-49-61-45-46(62-49)58-42-38-35(27-17-9-3-10-18-27)31-23-24-32(52-31)36(28-19-11-4-12-20-28)40-44-43(59-47-48(60-44)64-50(56)63-47)39(54-40)34(26-15-7-2-8-16-26)30-22-21-29(51-30)33(25-13-5-1-6-14-25)37(53-38)41(42)57-45/h1-24,51-52H/b33-29-,34-30-,35-31+,36-32+,37-33-,38-35-,39-34-,40-36-
InChIKeyODAXENRHIMGRGE-ZSSMAKRDSA-N
MW1003.46 g/mol
LogP18.14
Rot. Bonds4

About 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione

2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione (PubChem CID 101342316) has the molecular formula C50H26N4S10 and a molecular weight of 1003.46 g/mol. Its IUPAC name is 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione.

Molecular Properties

Compound Name2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione
PubChem CID101342316
Molecular FormulaC50H26N4S10
Molecular Weight1003.46 g/mol
Exact Mass1001.94
IUPAC Name2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione
SMILESS=c1sc2c(s1)SC1=C(S2)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C2=C1Sc1sc(=S)sc1S2
InChIInChI=1S/C50H26N4S10/c55-49-61-45-46(62-49)58-42-38-35(27-17-9-3-10-18-27)31-23-24-32(52-31)36(28-19-11-4-12-20-28)40-44-43(59-47-48(60-44)64-50(56)63-47)39(54-40)34(26-15-7-2-8-16-26)30-22-21-29(51-30)33(25-13-5-1-6-14-25)37(53-38)41(42)57-45/h1-24,51-52H/b33-29-,34-30-,35-31+,36-32+,37-33-,38-35-,39-34-,40-36-
InChIKeyODAXENRHIMGRGE-ZSSMAKRDSA-N
XLogP18.14
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.46
LogP ≤ 518.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione with MolForge

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Related Compounds

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20,21,22,23-tetrafluoro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19(24),20,22-tridecaene
CID 135401516
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5-[3,5-dimethyl-6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pyrazin-2-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
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CID 10509030
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
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5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 11358458
CID 175208777
CID 175208777
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Frequently Asked Questions

What is the IUPAC name of 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione?
The IUPAC name of 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione (CID 101342316) is 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione.
What is the SMILES notation for 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione?
The canonical SMILES for 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione is S=c1sc2c(s1)SC1=C(S2)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C2=C1Sc1sc(=S)sc1S2.
What is the InChIKey of 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione?
The InChIKey is ODAXENRHIMGRGE-ZSSMAKRDSA-N. The full InChI is InChI=1S/C50H26N4S10/c55-49-61-45-46(62-49)58-42-38-35(27-17-9-3-10-18-27)31-23-24-32(52-31)36(28-19-11-4-12-20-28)40-44-43(59-47-48(60-44)64-50(56)63-47)39(54-40)34(26-15-7-2-8-16-26)30-22-21-29(51-30)33(25-13-5-1-6-14-25)37(53-38)41(42)57-45/h1-24,51-52H/b33-29-,34-30-,35-31+,36-32+,37-33-,38-35-,39-34-,40-36-.
What are the key properties of 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione?
2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione has a molecular weight of 1003.46 g/mol, XLogP of 18.14, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione is sourced from PubChem (CID 101342316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).