13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene

C36H30S2 — CID 102163826

IUPAC13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene
SMILESCC(C)(C)c1cc2c3ccc4sccc4c3c3cc(C(C)(C)C)cc4c5c6ccsc6ccc5c(c1)c2c34
InChIInChI=1S/C36H30S2/c1-35(2,3)19-15-25-21-7-9-29-23(11-13-37-29)31(21)27-17-20(36(4,5)6)18-28-32-22(26(16-19)33(25)34(27)28)8-10-30-24(32)12-14-38-30/h7-18H,1-6H3
InChIKeyGWSHTWFXHCQXQB-UHFFFAOYSA-N
MW526.77 g/mol
LogP11.91
Rot. Bonds

About 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene

13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene (PubChem CID 102163826) has the molecular formula C36H30S2 and a molecular weight of 526.77 g/mol. Its IUPAC name is 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene.

Molecular Properties

Compound Name13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene
PubChem CID102163826
Molecular FormulaC36H30S2
Molecular Weight526.77 g/mol
Exact Mass526.18
IUPAC Name13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene
SMILESCC(C)(C)c1cc2c3ccc4sccc4c3c3cc(C(C)(C)C)cc4c5c6ccsc6ccc5c(c1)c2c34
InChIInChI=1S/C36H30S2/c1-35(2,3)19-15-25-21-7-9-29-23(11-13-37-29)31(21)27-17-20(36(4,5)6)18-28-32-22(26(16-19)33(25)34(27)28)8-10-30-24(32)12-14-38-30/h7-18H,1-6H3
InChIKeyGWSHTWFXHCQXQB-UHFFFAOYSA-N
XLogP11.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
CID 88581669
11,23-dimethoxy-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(24),2(10),3,5(9),7,11,13,15,17(21),19,22-undecaene
CID 134578727
19-bromo-6-thiapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16(21),17,19-decaene
CID 71560472
14,29,44-tritert-butyltridecacyclo[32.11.1.14,12.119,27.02,33.03,17.06,11.018,32.021,26.036,41.042,46.016,48.031,47]octatetraconta-1(45),2,4,6,8,10,12(48),13,15,17,19,21,23,25,27(47),28,30,32,34,36,38,40,42(46),43-tetracosaene
CID 132518134
12,21,27,31-tetratert-butylnonacyclo[20.6.2.24,7.02,18.03,15.05,14.06,11.019,29.026,30]dotriaconta-1(28),2(18),3(15),4(32),5,7(31),9,11,13,16,19,21,23,26,29-pentadecaene
CID 102017947
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
4-tert-butyl-5-(5-tert-butyl-1-benzothiophen-2-yl)-1-benzothiophene
CID 166726274
6,11,20,25,34-pentatert-butyl-39-[(11,20,25,34,39-pentatert-butyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)oxy]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
CID 134960321
N-tert-butylthieno[3,2-c]pyridin-4-amine
CID 126975731
6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 58309449
7-ethyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411414
bis(1-(2-tert-butylphenyl)thieno[2,3-h]isoquinoline);iridium(3+)
CID 175803562

Frequently Asked Questions

What is the IUPAC name of 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene?
The IUPAC name of 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene (CID 102163826) is 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene.
What is the SMILES notation for 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene?
The canonical SMILES for 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene is CC(C)(C)c1cc2c3ccc4sccc4c3c3cc(C(C)(C)C)cc4c5c6ccsc6ccc5c(c1)c2c34.
What is the InChIKey of 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene?
The InChIKey is GWSHTWFXHCQXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30S2/c1-35(2,3)19-15-25-21-7-9-29-23(11-13-37-29)31(21)27-17-20(36(4,5)6)18-28-32-22(26(16-19)33(25)34(27)28)8-10-30-24(32)12-14-38-30/h7-18H,1-6H3.
What are the key properties of 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene?
13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene has a molecular weight of 526.77 g/mol, XLogP of 11.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-ditert-butyl-6,20-dithiaoctacyclo[13.13.2.02,10.03,7.011,30.016,24.019,23.025,29]triaconta-1(28),2(10),3(7),4,8,11,13,15,17,19(23),21,24,26,29-tetradecaene is sourced from PubChem (CID 102163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).