anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C136H140S6 — CID 157135839

IUPACanthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)sc1c3ccccc3c3ccccc3c21.c1ccc2cc3c(ccc4sc5ccccc5c43)cc2c1.c1ccc2cc3cc4c(ccc5sc6ccccc6c54)cc3cc2c1
InChIInChI=1S/C24H14S.2C20H12S.3C16H10S.12C2H6/c1-2-6-16-12-19-14-21-17(13-18(19)11-15(16)5-1)9-10-23-24(21)20-7-3-4-8-22(20)25-23;1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20;1-2-6-14-12-17-15(11-13(14)5-1)9-10-19-20(17)16-7-3-4-8-18(16)21-19;3*1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;12*1-2/h1-14H;2*1-12H;3*1-10H;12*1-2H3
InChIKeyAJPMYHWBGQXYHX-UHFFFAOYSA-N
MW1967.02 g/mol
LogP48.17
Rot. Bonds

About anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 157135839) has the molecular formula C136H140S6 and a molecular weight of 1967.02 g/mol. Its IUPAC name is anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Nameanthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID157135839
Molecular FormulaC136H140S6
Molecular Weight1967.02 g/mol
Exact Mass1964.93
IUPAC Nameanthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)sc1c3ccccc3c3ccccc3c21.c1ccc2cc3c(ccc4sc5ccccc5c43)cc2c1.c1ccc2cc3cc4c(ccc5sc6ccccc6c54)cc3cc2c1
InChIInChI=1S/C24H14S.2C20H12S.3C16H10S.12C2H6/c1-2-6-16-12-19-14-21-17(13-18(19)11-15(16)5-1)9-10-23-24(21)20-7-3-4-8-22(20)25-23;1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20;1-2-6-14-12-17-15(11-13(14)5-1)9-10-19-20(17)16-7-3-4-8-18(16)21-19;3*1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;12*1-2/h1-14H;2*1-12H;3*1-10H;12*1-2H3
InChIKeyAJPMYHWBGQXYHX-UHFFFAOYSA-N
XLogP48.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001967.02
LogP ≤ 548.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
19-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130186364
CID 158144962
CID 158144962
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
18-(4-anthracen-9-ylphenyl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene;naphthalene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,22-dithiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 159241624
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186408
8-(4-benzo[a]anthracen-10-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177072017
3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;9-(4-methylnaphthalen-1-yl)-10-naphthalen-1-ylanthracene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9,16-dithiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 163796750
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

Frequently Asked Questions

What is the IUPAC name of anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 157135839) is anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)ccc1c3ccccc3sc21.c1ccc2c(c1)sc1c3ccccc3c3ccccc3c21.c1ccc2cc3c(ccc4sc5ccccc5c43)cc2c1.c1ccc2cc3cc4c(ccc5sc6ccccc6c54)cc3cc2c1.
What is the InChIKey of anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is AJPMYHWBGQXYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14S.2C20H12S.3C16H10S.12C2H6/c1-2-6-16-12-19-14-21-17(13-18(19)11-15(16)5-1)9-10-23-24(21)20-7-3-4-8-22(20)25-23;1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-20;1-2-6-14-12-17-15(11-13(14)5-1)9-10-19-20(17)16-7-3-4-8-18(16)21-19;3*1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;12*1-2/h1-14H;2*1-12H;3*1-10H;12*1-2H3.
What are the key properties of anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 1967.02 g/mol, XLogP of 48.17, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 157135839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).