3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

C34H32F2N4O4Sn — CID 140686528

About 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid (PubChem CID 140686528) has the molecular formula C34H32F2N4O4Sn and a molecular weight of 717.36 g/mol. Its IUPAC name is 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• PubChem CID: 140686528
• Molecular Formula: C34H32F2N4O4Sn
• Molecular Weight: 717.36 g/mol
• Exact Mass: 718.14
• IUPAC Name: 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• SMILES: C=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2
• InChI: InChI=1S/C34H34N4O4.2FH.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2*1H;/q;;;+4/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: RQNRMYBBZATMFO-UHEVNVKKSA-J
• XLogP: 5.20
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.36
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The IUPAC name of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid (CID 140686528) is 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid.

What is the SMILES notation for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The canonical SMILES for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid is C=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Sn](F)(F)n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2.

What is the InChIKey of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

The InChIKey is RQNRMYBBZATMFO-UHEVNVKKSA-J. The full InChI is InChI=1S/C34H34N4O4.2FH.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2*1H;/q;;;+4/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;.

What are the key properties of 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid?

3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid has a molecular weight of 717.36 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[20-(2-carboxyethyl)-10,15-bis(ethenyl)-22,22-difluoro-5,9,14,19-tetramethyl-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid is sourced from PubChem (CID 140686528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).