ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol

C49H51N3S — CID 143088805

About ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol

ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol (PubChem CID 143088805) has the molecular formula C49H51N3S and a molecular weight of 714.04 g/mol. Its IUPAC name is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol.

Molecular Properties

• Compound Name: ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol
• PubChem CID: 143088805
• Molecular Formula: C49H51N3S
• Molecular Weight: 714.04 g/mol
• Exact Mass: 713.38
• IUPAC Name: ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol
• SMILES: C=C/C=C(\C=C/C)c1ccc2[nH]c3c4c5cc(C6=CCC(C)C=C6)ccc5[nH]c4c4c5cc(C(/C=C\C)=C/C=C\C)ccc5[nH]c4c3c2c1.CC.CS
• InChI: InChI=1S/C46H41N3.C2H6.CH4S/c1-6-10-14-30(13-9-4)33-20-23-39-36(26-33)42-44(48-39)41-35-25-32(29(11-7-2)12-8-3)19-22-38(35)47-45(41)43-37-27-34(21-24-40(37)49-46(42)43)31-17-15-28(5)16-18-31;2*1-2/h6-15,17-28,47-49H,2,16H2,1,3-5H3;1-2H3;2H,1H3/b10-6-,12-8-,13-9-,29-11+,30-14+
• InChIKey: UGKGVHJSJXTIAW-ZQBDRUSSSA-N
• XLogP: 14.82
• TPSA: 47.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.04
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol?

The IUPAC name of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol (CID 143088805) is ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol.

What is the SMILES notation for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol?

The canonical SMILES for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol is C=C/C=C(\C=C/C)c1ccc2[nH]c3c4c5cc(C6=CCC(C)C=C6)ccc5[nH]c4c4c5cc(C(/C=C\C)=C/C=C\C)ccc5[nH]c4c3c2c1.CC.CS.

What is the InChIKey of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol?

The InChIKey is UGKGVHJSJXTIAW-ZQBDRUSSSA-N. The full InChI is InChI=1S/C46H41N3.C2H6.CH4S/c1-6-10-14-30(13-9-4)33-20-23-39-36(26-33)42-44(48-39)41-35-25-32(29(11-7-2)12-8-3)19-22-38(35)47-45(41)43-37-27-34(21-24-40(37)49-46(42)43)31-17-15-28(5)16-18-31;2*1-2/h6-15,17-28,47-49H,2,16H2,1,3-5H3;1-2H3;2H,1H3/b10-6-,12-8-,13-9-,29-11+,30-14+;;.

What are the key properties of ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol?

ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol has a molecular weight of 714.04 g/mol, XLogP of 14.82, 7 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-(4-methylcyclohexa-1,5-dien-1-yl)-23-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene;methanethiol is sourced from PubChem (CID 143088805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).