tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane

C59H90F2N4O2Sn2 — CID 176857822

About tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane

tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane (PubChem CID 176857822) has the molecular formula C59H90F2N4O2Sn2 and a molecular weight of 1162.81 g/mol. Its IUPAC name is tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane.

Molecular Properties

• Compound Name: tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane
• PubChem CID: 176857822
• Molecular Formula: C59H90F2N4O2Sn2
• Molecular Weight: 1162.81 g/mol
• Exact Mass: 1164.51
• IUPAC Name: tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane
• SMILES: CCCCCCC1(CCCCCC)c2cc([Sn](C)(C)C)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc([Sn](CCCC)(CCCC)CCCC)c2nonc12)C3(CCCCCC)CCCCCC
• InChI: InChI=1S/C44H54F2N4O2.3C4H9.3CH3.2Sn/c1-5-9-13-17-25-43(26-18-14-10-6-2)29-21-23-31-41(49-51-47-31)33(29)35-37(43)39(45)36-34-30(22-24-32-42(34)50-52-48-32)44(38(36)40(35)46,27-19-15-11-7-3)28-20-16-12-8-4;3*1-3-4-2;;;;;/h21-22H,5-20,25-28H2,1-4H3;3*1,3-4H2,2H3;3*1H3
• InChIKey: XEPZTPPULAITGN-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.81
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane?

The IUPAC name of tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane (CID 176857822) is tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane.

What is the SMILES notation for tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane?

The canonical SMILES for tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane is CCCCCCC1(CCCCCC)c2cc([Sn](C)(C)C)c3nonc3c2-c2c(F)c3c(c(F)c21)-c1c(cc([Sn](CCCC)(CCCC)CCCC)c2nonc12)C3(CCCCCC)CCCCCC.

What is the InChIKey of tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane?

The InChIKey is XEPZTPPULAITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F2N4O2.3C4H9.3CH3.2Sn/c1-5-9-13-17-25-43(26-18-14-10-6-2)29-21-23-31-41(49-51-47-31)33(29)35-37(43)39(45)36-34-30(22-24-32-42(34)50-52-48-32)44(38(36)40(35)46,27-19-15-11-7-3)28-20-16-12-8-4;3*1-3-4-2;;;;;/h21-22H,5-20,25-28H2,1-4H3;3*1,3-4H2,2H3;3*1H3;;.

What are the key properties of tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane?

tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane has a molecular weight of 1162.81 g/mol, XLogP of 18.05, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-(2,15-difluoro-13,13,26,26-tetrahexyl-23-trimethylstannyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane is sourced from PubChem (CID 176857822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).