ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

C28H19NS — CID 156790797

IUPACethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC.c1cc2ccc3sc4ccc5cccc6c7cccc8c(c1)c2c3n(c87)c4c56
InChIInChI=1S/C26H13NS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3
InChIKeyUPZCEHMNFGLACB-UHFFFAOYSA-N
MW401.53 g/mol
LogP8.82
Rot. Bonds

About ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (PubChem CID 156790797) has the molecular formula C28H19NS and a molecular weight of 401.53 g/mol. Its IUPAC name is ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Nameethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
PubChem CID156790797
Molecular FormulaC28H19NS
Molecular Weight401.53 g/mol
Exact Mass401.12
IUPAC Nameethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC.c1cc2ccc3sc4ccc5cccc6c7cccc8c(c1)c2c3n(c87)c4c56
InChIInChI=1S/C26H13NS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3
InChIKeyUPZCEHMNFGLACB-UHFFFAOYSA-N
XLogP8.82
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 58.82
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 ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 167576917
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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
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139575103
bis(dibenzothiophene);ethane
CID 143921746
benzo[e]pyrene
CID 9128
12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one
CID 166768849
(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene
CID 142324670
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CID 158942771
7-N-(1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaen-14-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 164839404
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

Frequently Asked Questions

What is the IUPAC name of ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The IUPAC name of ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (CID 156790797) is ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.
What is the SMILES notation for ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The canonical SMILES for ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is CC.c1cc2ccc3sc4ccc5cccc6c7cccc8c(c1)c2c3n(c87)c4c56.
What is the InChIKey of ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The InChIKey is UPZCEHMNFGLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13NS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3.
What are the key properties of ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene has a molecular weight of 401.53 g/mol, XLogP of 8.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is sourced from PubChem (CID 156790797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).