2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene

C26H14S2 — CID 149468853

IUPAC2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene
SMILESc1ccc2c(c1)cc1c3cccc4ccsc(c5sc6ccccc6c2c15)c43
InChIInChI=1S/C26H14S2/c1-2-8-17-16(6-1)14-20-18-10-5-7-15-12-13-27-25(22(15)18)26-24(20)23(17)19-9-3-4-11-21(19)28-26/h1-14H
InChIKeyZAYPYNIRPFIXGH-UHFFFAOYSA-N
MW390.53 g/mol
LogP8.73
Rot. Bonds

About 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene

2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene (PubChem CID 149468853) has the molecular formula C26H14S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene.

Molecular Properties

Compound Name2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene
PubChem CID149468853
Molecular FormulaC26H14S2
Molecular Weight390.53 g/mol
Exact Mass390.05
IUPAC Name2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene
SMILESc1ccc2c(c1)cc1c3cccc4ccsc(c5sc6ccccc6c2c15)c43
InChIInChI=1S/C26H14S2/c1-2-8-17-16(6-1)14-20-18-10-5-7-15-12-13-27-25(22(15)18)26-24(20)23(17)19-9-3-4-11-21(19)28-26/h1-14H
InChIKeyZAYPYNIRPFIXGH-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 58.73
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 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene with MolForge

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Related Compounds

15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
CID 147364120
thieno[3,2-b][1]benzothiole
CID 605457
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
6-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[7,6-b][1]benzothiole
CID 176744116
6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 152839669

Frequently Asked Questions

What is the IUPAC name of 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene?
The IUPAC name of 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene (CID 149468853) is 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene.
What is the SMILES notation for 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene?
The canonical SMILES for 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene is c1ccc2c(c1)cc1c3cccc4ccsc(c5sc6ccccc6c2c15)c43.
What is the InChIKey of 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene?
The InChIKey is ZAYPYNIRPFIXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S2/c1-2-8-17-16(6-1)14-20-18-10-5-7-15-12-13-27-25(22(15)18)26-24(20)23(17)19-9-3-4-11-21(19)28-26/h1-14H.
What are the key properties of 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene?
2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene has a molecular weight of 390.53 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene is sourced from PubChem (CID 149468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).