18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C90H64N4S3 — CID 158369318

About 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 158369318) has the molecular formula C90H64N4S3 and a molecular weight of 1297.73 g/mol. Its IUPAC name is 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
• PubChem CID: 158369318
• Molecular Formula: C90H64N4S3
• Molecular Weight: 1297.73 g/mol
• Exact Mass: 1296.43
• IUPAC Name: 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
• SMILES: CN1c2cc3ccccc3cc2-c2ccccc2-c2c1ccc1ccccc21.CN1c2cc3ccccc3cc2Sc2cc3ccccc3cc21.CN1c2cc3ccccc3cc2Sc2ccc3ccccc3c21.CN1c2ccc3ccccc3c2Sc2ccc3ccccc3c21
• InChI: InChI=1S/C27H19N.3C21H15NS/c1-28-25-15-14-18-8-4-5-11-21(18)27(25)23-13-7-6-12-22(23)24-16-19-9-2-3-10-20(19)17-26(24)28;1-22-18-10-14-6-2-4-8-16(14)12-20(18)23-21-13-17-9-5-3-7-15(17)11-19(21)22;1-22-18-12-10-15-7-3-5-9-17(15)21(18)23-19-13-11-14-6-2-4-8-16(14)20(19)22;1-22-18-12-15-7-2-3-8-16(15)13-20(18)23-19-11-10-14-6-4-5-9-17(14)21(19)22/h2-17H,1H3;3*2-13H,1H3
• InChIKey: GUKOLDQPHBHDHX-UHFFFAOYSA-N
• XLogP: 26.08
• TPSA: 12.96 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.73
LogP ≤ 5	26.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?

The IUPAC name of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 158369318) is 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

What is the SMILES notation for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?

The canonical SMILES for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is CN1c2cc3ccccc3cc2-c2ccccc2-c2c1ccc1ccccc21.CN1c2cc3ccccc3cc2Sc2cc3ccccc3cc21.CN1c2cc3ccccc3cc2Sc2ccc3ccccc3c21.CN1c2ccc3ccccc3c2Sc2ccc3ccccc3c21.

What is the InChIKey of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?

The InChIKey is GUKOLDQPHBHDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N.3C21H15NS/c1-28-25-15-14-18-8-4-5-11-21(18)27(25)23-13-7-6-12-22(23)24-16-19-9-2-3-10-20(19)17-26(24)28;1-22-18-10-14-6-2-4-8-16(14)12-20(18)23-21-13-17-9-5-3-7-15(17)11-19(21)22;1-22-18-12-10-15-7-3-5-9-17(15)21(18)23-19-13-11-14-6-2-4-8-16(14)20(19)22;1-22-18-12-15-7-2-3-8-16(15)13-20(18)23-19-11-10-14-6-4-5-9-17(14)21(19)22/h2-17H,1H3;3*2-13H,1H3.

What are the key properties of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?

18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 1297.73 g/mol, XLogP of 26.08, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.021,26]heptacosa-1(27),2,4,6,8(17),9,11,13,15,19,21,23,25-tridecaene;2-methyl-13-thia-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;13-methyl-2-thia-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 158369318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).