ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C114H133N5S5 — CID 162013708

About ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 162013708) has the molecular formula C114H133N5S5 and a molecular weight of 1733.69 g/mol. Its IUPAC name is ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 162013708
• Molecular Formula: C114H133N5S5
• Molecular Weight: 1733.69 g/mol
• Exact Mass: 1731.92
• IUPAC Name: ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1c2cc3ccccc3cc2Sc2ccc3ccccc3c21.CN1c2ccccc2Sc2c1ccc1ccccc21.CN1c2ccccc2Sc2cc3c(cc21)C(C)(C)c1ccccc1-3.CN1c2ccccc2Sc2cc3ccccc3cc21.CN1c2ccccc2Sc2ccc3ccccc3c21
• InChI: InChI=1S/C22H19NS.C21H15NS.3C17H13NS.10C2H6/c1-22(2)16-9-5-4-8-14(16)15-12-21-19(13-17(15)22)23(3)18-10-6-7-11-20(18)24-21;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;1-18-14-8-4-5-9-16(14)19-17-11-13-7-3-2-6-12(13)10-15(17)18;1-18-14-8-4-5-9-16(14)19-17-13-7-3-2-6-12(13)10-11-15(17)18;1-18-14-8-4-5-9-15(14)19-16-11-10-12-6-2-3-7-13(12)17(16)18;10*1-2/h4-13H,1-3H3;2-13H,1H3;3*2-11H,1H3;10*1-2H3
• InChIKey: YTUYPKXKGKJKHE-UHFFFAOYSA-N
• XLogP: 37.93
• TPSA: 16.20 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1733.69
LogP ≤ 5	37.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 162013708) is ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1c2cc3ccccc3cc2Sc2ccc3ccccc3c21.CN1c2ccccc2Sc2c1ccc1ccccc21.CN1c2ccccc2Sc2cc3c(cc21)C(C)(C)c1ccccc1-3.CN1c2ccccc2Sc2cc3ccccc3cc21.CN1c2ccccc2Sc2ccc3ccccc3c21.

What is the InChIKey of ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is YTUYPKXKGKJKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS.C21H15NS.3C17H13NS.10C2H6/c1-22(2)16-9-5-4-8-14(16)15-12-21-19(13-17(15)22)23(3)18-10-6-7-11-20(18)24-21;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;1-18-14-8-4-5-9-16(14)19-17-11-13-7-3-2-6-12(13)10-15(17)18;1-18-14-8-4-5-9-16(14)19-17-13-7-3-2-6-12(13)10-11-15(17)18;1-18-14-8-4-5-9-15(14)19-16-11-10-12-6-2-3-7-13(12)17(16)18;10*1-2/h4-13H,1-3H3;2-13H,1H3;3*2-11H,1H3;10*1-2H3.

What are the key properties of ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 1733.69 g/mol, XLogP of 37.93, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;12-methylbenzo[a]phenothiazine;12-methylbenzo[b]phenothiazine;7-methylbenzo[c]phenothiazine;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;10,10,14-trimethyl-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 162013708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).