9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane

C82H70N4S12 — CID 161428955

About 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane

9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane (PubChem CID 161428955) has the molecular formula C82H70N4S12 and a molecular weight of 1496.29 g/mol. Its IUPAC name is 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane.

Molecular Properties

• Compound Name: 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane
• PubChem CID: 161428955
• Molecular Formula: C82H70N4S12
• Molecular Weight: 1496.29 g/mol
• Exact Mass: 1494.22
• IUPAC Name: 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane
• SMILES: CC.CC.CC.CC.Cc1cc2c3nc(-c4ccc(-c5ccc(C)s5)s4)sc3c3cc(C)cc4c5nc(-c6ccc(-c7ccc(C)s7)s6)sc5c(c1)c2c43.Cc1cc2c3nc(-c4ccc(C)s4)sc3c3cc(C)cc4c5nc(-c6ccc(-c7cc8sc(C)cc8s7)s6)sc5c(c1)c2c43
• InChI: InChI=1S/C38H24N2S6.C36H22N2S6.4C2H6/c1-17-13-21-31-23(15-17)35-34(40-38(45-35)30-12-10-28(44-30)26-8-6-20(4)42-26)22-14-18(2)16-24(32(22)31)36-33(21)39-37(46-36)29-11-9-27(43-29)25-7-5-19(3)41-25;1-15-9-19-29-22(12-15)34-32(38-36(44-34)25-8-7-23(41-25)27-14-28-26(42-27)13-18(4)40-28)20-10-16(2)11-21(30(20)29)33-31(19)37-35(43-33)24-6-5-17(3)39-24;4*1-2/h5-16H,1-4H3;5-14H,1-4H3;4*1-2H3
• InChIKey: VXTDBXFXQFTEER-UHFFFAOYSA-N
• XLogP: 31.49
• TPSA: 51.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.29
LogP ≤ 5	31.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane?

The IUPAC name of 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane (CID 161428955) is 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane.

What is the SMILES notation for 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane?

The canonical SMILES for 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane is CC.CC.CC.CC.Cc1cc2c3nc(-c4ccc(-c5ccc(C)s5)s4)sc3c3cc(C)cc4c5nc(-c6ccc(-c7ccc(C)s7)s6)sc5c(c1)c2c43.Cc1cc2c3nc(-c4ccc(C)s4)sc3c3cc(C)cc4c5nc(-c6ccc(-c7cc8sc(C)cc8s7)s6)sc5c(c1)c2c43.

What is the InChIKey of 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane?

The InChIKey is VXTDBXFXQFTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2S6.C36H22N2S6.4C2H6/c1-17-13-21-31-23(15-17)35-34(40-38(45-35)30-12-10-28(44-30)26-8-6-20(4)42-26)22-14-18(2)16-24(32(22)31)36-33(21)39-37(46-36)29-11-9-27(43-29)25-7-5-19(3)41-25;1-15-9-19-29-22(12-15)34-32(38-36(44-34)25-8-7-23(41-25)27-14-28-26(42-27)13-18(4)40-28)20-10-16(2)11-21(30(20)29)33-31(19)37-35(43-33)24-6-5-17(3)39-24;4*1-2/h5-16H,1-4H3;5-14H,1-4H3;4*1-2H3.

What are the key properties of 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane?

9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane has a molecular weight of 1496.29 g/mol, XLogP of 31.49, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,19-dimethyl-4,14-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,13-dithia-5,15-diazahexacyclo[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;9,19-dimethyl-4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-14-(5-methylthiophen-2-yl)-3,13-dithia-5,15-diazahexacyclo[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;ethane is sourced from PubChem (CID 161428955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).