butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)

C86H80N4O2S2 — CID 162109152

About butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)

butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene) (PubChem CID 162109152) has the molecular formula C86H80N4O2S2 and a molecular weight of 1265.75 g/mol. Its IUPAC name is butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene).

Molecular Properties

• Compound Name: butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)
• PubChem CID: 162109152
• Molecular Formula: C86H80N4O2S2
• Molecular Weight: 1265.75 g/mol
• Exact Mass: 1264.57
• IUPAC Name: butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)
• SMILES: CCC.CCC.CCCC.CCCC.c1ccc2c(c1)Oc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Oc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Sc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Sc1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/2C18H11NO.2C18H11NS.2C4H10.2C3H8/c4*1-2-8-14-12(6-1)13-7-5-11-17-18(13)19(14)15-9-3-4-10-16(15)20-17;2*1-3-4-2;2*1-3-2/h4*1-11H;2*3-4H2,1-2H3;2*3H2,1-2H3
• InChIKey: ZFXMTKVTFIWDAR-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 38.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.75
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)?

The IUPAC name of butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene) (CID 162109152) is butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene).

What is the SMILES notation for butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)?

The canonical SMILES for butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene) is CCC.CCC.CCCC.CCCC.c1ccc2c(c1)Oc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Oc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Sc1cccc3c4ccccc4n-2c13.c1ccc2c(c1)Sc1cccc3c4ccccc4n-2c13.

What is the InChIKey of butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)?

The InChIKey is ZFXMTKVTFIWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11NO.2C18H11NS.2C4H10.2C3H8/c4*1-2-8-14-12(6-1)13-7-5-11-17-18(13)19(14)15-9-3-4-10-16(15)20-17;2*1-3-4-2;2*1-3-2/h4*1-11H;2*3-4H2,1-2H3;2*3H2,1-2H3.

What are the key properties of butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene)?

butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene) has a molecular weight of 1265.75 g/mol, XLogP of 26.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;bis(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene);propane;bis(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene) is sourced from PubChem (CID 162109152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).