63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene

C60H36N4S2 — CID 135021168

IUPAC63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene
SMILESC1=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc(ccc32)/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc/1ccc32
InChIInChI=1S/C60H36N4S2/c1-5-13-49-41(9-1)45-33-37-17-18-38-22-26-55-46(34-38)43-11-3-7-15-51(43)63(55)59-31-32-60(66-59)64-52-16-8-4-12-44(52)48-36-40(24-28-56(48)64)20-19-39-23-27-54-47(35-39)42-10-2-6-14-50(42)62(54)58-30-29-57(65-58)61(49)53(45)25-21-37/h1-36H/b18-17+,20-19+
InChIKeyRATKZRCQHAKOGR-GHPQSQKNSA-N
MW877.11 g/mol
LogP16.85
Rot. Bonds

About 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene

63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene (PubChem CID 135021168) has the molecular formula C60H36N4S2 and a molecular weight of 877.11 g/mol. Its IUPAC name is 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene.

Molecular Properties

Compound Name63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene
PubChem CID135021168
Molecular FormulaC60H36N4S2
Molecular Weight877.11 g/mol
Exact Mass876.24
IUPAC Name63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene
SMILESC1=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc(ccc32)/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc/1ccc32
InChIInChI=1S/C60H36N4S2/c1-5-13-49-41(9-1)45-33-37-17-18-38-22-26-55-46(34-38)43-11-3-7-15-51(43)63(55)59-31-32-60(66-59)64-52-16-8-4-12-44(52)48-36-40(24-28-56(48)64)20-19-39-23-27-54-47(35-39)42-10-2-6-14-50(42)62(54)58-30-29-57(65-58)61(49)53(45)25-21-37/h1-36H/b18-17+,20-19+
InChIKeyRATKZRCQHAKOGR-GHPQSQKNSA-N
XLogP16.85
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.11
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene?
The IUPAC name of 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene (CID 135021168) is 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene.
What is the SMILES notation for 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene?
The canonical SMILES for 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene is C1=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc(ccc32)/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(s2)-n2c3ccccc3c3cc/1ccc32.
What is the InChIKey of 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene?
The InChIKey is RATKZRCQHAKOGR-GHPQSQKNSA-N. The full InChI is InChI=1S/C60H36N4S2/c1-5-13-49-41(9-1)45-33-37-17-18-38-22-26-55-46(34-38)43-11-3-7-15-51(43)63(55)59-31-32-60(66-59)64-52-16-8-4-12-44(52)48-36-40(24-28-56(48)64)20-19-39-23-27-54-47(35-39)42-10-2-6-14-50(42)62(54)58-30-29-57(65-58)61(49)53(45)25-21-37/h1-36H/b18-17+,20-19+.
What are the key properties of 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene?
63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene has a molecular weight of 877.11 g/mol, XLogP of 16.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 63,66-dithia-8,13,38,43-tetrazapentadecacyclo[55.3.1.19,12.120,24.127,31.139,42.150,54.02,7.08,60.013,21.014,19.030,38.032,37.043,51.044,49]hexahexaconta-1(60),2,4,6,9,11,14,16,18,20,22,24(65),25,27(64),28,30,32,34,36,39,41,44,46,48,50,52,54(62),55,57(61),58-triacontaene is sourced from PubChem (CID 135021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).