15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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

C40H42N2O6Sn — CID 161490413

IUPAC15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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
SMILESCCCC[Sn]1(CCCC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(C(CC)CO)C7=O)C(=O)N(C(CC)CO)C3=O
InChIInChI=1S/C32H24N2O6.2C4H9.Sn/c1-3-15(13-35)33-29(37)21-9-5-17-19-7-11-23-28-24(32(40)34(31(23)39)16(4-2)14-36)12-8-20(26(19)28)18-6-10-22(30(33)38)27(21)25(17)18;2*1-3-4-2;/h5,7,9-12,15-16,35-36H,3-4,13-14H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyBPTYNDOJSSLCQE-UHFFFAOYSA-N
MW765.49 g/mol
LogP5.95
Rot. Bonds12

About 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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-bis(1-hydroxybutan-2-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 161490413) has the molecular formula C40H42N2O6Sn and a molecular weight of 765.49 g/mol. Its IUPAC name is 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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 Name15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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 CID161490413
Molecular FormulaC40H42N2O6Sn
Molecular Weight765.49 g/mol
Exact Mass766.21
IUPAC Name15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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
SMILESCCCC[Sn]1(CCCC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(C(CC)CO)C7=O)C(=O)N(C(CC)CO)C3=O
InChIInChI=1S/C32H24N2O6.2C4H9.Sn/c1-3-15(13-35)33-29(37)21-9-5-17-19-7-11-23-28-24(32(40)34(31(23)39)16(4-2)14-36)12-8-20(26(19)28)18-6-10-22(30(33)38)27(21)25(17)18;2*1-3-4-2;/h5,7,9-12,15-16,35-36H,3-4,13-14H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyBPTYNDOJSSLCQE-UHFFFAOYSA-N
XLogP5.95
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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 with MolForge

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Related Compounds

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CID 159859267
7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 177446063
7,18-bis(1-hydroxy-4-methylpentan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139372441
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CID 59660947
11-(4-ethynylphenyl)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 89018464
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
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5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
11-decoxy-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
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11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 135271196
11,26-dibromo-7,18-di(hexan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118879793

Frequently Asked Questions

What is the IUPAC name of 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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-bis(1-hydroxybutan-2-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 161490413) is 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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-bis(1-hydroxybutan-2-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-bis(1-hydroxybutan-2-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 CCCC[Sn]1(CCCC)c2cc3c4c(ccc5c6ccc7c8c(cc1c(c2c45)c86)C(=O)N(C(CC)CO)C7=O)C(=O)N(C(CC)CO)C3=O.
What is the InChIKey of 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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 BPTYNDOJSSLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6.2C4H9.Sn/c1-3-15(13-35)33-29(37)21-9-5-17-19-7-11-23-28-24(32(40)34(31(23)39)16(4-2)14-36)12-8-20(26(19)28)18-6-10-22(30(33)38)27(21)25(17)18;2*1-3-4-2;/h5,7,9-12,15-16,35-36H,3-4,13-14H2,1-2H3;2*1,3-4H2,2H3;.
What are the key properties of 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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-bis(1-hydroxybutan-2-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 765.49 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dibutyl-10,20-bis(1-hydroxybutan-2-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 161490413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).