15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone

C54H70N2O4Sn — CID 159859267

About 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone

15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone (PubChem CID 159859267) has the molecular formula C54H70N2O4Sn and a molecular weight of 929.87 g/mol. Its IUPAC name is 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone.

Molecular Properties

• Compound Name: 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
• PubChem CID: 159859267
• Molecular Formula: C54H70N2O4Sn
• Molecular Weight: 929.87 g/mol
• Exact Mass: 930.44
• IUPAC Name: 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
• SMILES: CCCCCC(CCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)C1=O)[Sn]7(CCCC)CCCC)c64)C(=O)N(C(CCCCC)CCCCC)C5=O
• InChI: InChI=1S/C46H52N2O4.2C4H9.Sn/c1-5-9-13-17-29(18-14-10-6-2)47-43(49)35-25-21-31-33-23-27-37-42-38(46(52)48(45(37)51)30(19-15-11-7-3)20-16-12-8-4)28-24-34(40(33)42)32-22-26-36(44(47)50)41(35)39(31)32;2*1-3-4-2;/h21,23,25-30H,5-20H2,1-4H3;2*1,3-4H2,2H3
• InChIKey: ZTXJEESAAXATFU-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.87
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?

The IUPAC name of 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone (CID 159859267) is 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone.

What is the SMILES notation for 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?

The canonical SMILES for 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone is CCCCCC(CCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc7c(c8c(cc(c2c38)C1=O)[Sn]7(CCCC)CCCC)c64)C(=O)N(C(CCCCC)CCCCC)C5=O.

What is the InChIKey of 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?

The InChIKey is ZTXJEESAAXATFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O4.2C4H9.Sn/c1-5-9-13-17-29(18-14-10-6-2)47-43(49)35-25-21-31-33-23-27-37-42-38(46(52)48(45(37)51)30(19-15-11-7-3)20-16-12-8-4)28-24-34(40(33)42)32-22-26-36(44(47)50)41(35)39(31)32;2*1-3-4-2;/h21,23,25-30H,5-20H2,1-4H3;2*1,3-4H2,2H3;.

What are the key properties of 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone?

15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone has a molecular weight of 929.87 g/mol, XLogP of 13.46, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone is sourced from PubChem (CID 159859267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).