11-diethoxyphosphoryl-7,18-di(nonan-5-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

C46H55N2O7P — CID 10629038

IUPAC11-diethoxyphosphoryl-7,18-di(nonan-5-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
SMILESCCCCC(CCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(P(=O)(OCC)OCC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCC)CCCC)C5=O
InChIInChI=1S/C46H55N2O7P/c1-7-13-17-28(18-14-8-2)47-43(49)33-24-21-30-31-22-25-35-40-36(46(52)48(45(35)51)29(19-15-9-3)20-16-10-4)27-37(56(53,54-11-5)55-12-6)41(42(31)40)32-23-26-34(44(47)50)39(33)38(30)32/h21-29H,7-20H2,1-6H3
InChIKeyNXBFHZJKHIHGHF-UHFFFAOYSA-N
MW778.93 g/mol
LogP11.32
Rot. Bonds19

About 11-diethoxyphosphoryl-7,18-di(nonan-5-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

11-diethoxyphosphoryl-7,18-di(nonan-5-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 (PubChem CID 10629038) has the molecular formula C46H55N2O7P and a molecular weight of 778.93 g/mol. Its IUPAC name is 11-diethoxyphosphoryl-7,18-di(nonan-5-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.

Molecular Properties

Compound Name11-diethoxyphosphoryl-7,18-di(nonan-5-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
PubChem CID10629038
Molecular FormulaC46H55N2O7P
Molecular Weight778.93 g/mol
Exact Mass778.37
IUPAC Name11-diethoxyphosphoryl-7,18-di(nonan-5-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
SMILESCCCCC(CCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(P(=O)(OCC)OCC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCC)CCCC)C5=O
InChIInChI=1S/C46H55N2O7P/c1-7-13-17-28(18-14-8-2)47-43(49)33-24-21-30-31-22-25-35-40-36(46(52)48(45(35)51)29(19-15-9-3)20-16-10-4)27-37(56(53,54-11-5)55-12-6)41(42(31)40)32-23-26-34(44(47)50)39(33)38(30)32/h21-29H,7-20H2,1-6H3
InChIKeyNXBFHZJKHIHGHF-UHFFFAOYSA-N
XLogP11.32
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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'}

Analyze 11-diethoxyphosphoryl-7,18-di(nonan-5-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 with MolForge

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Related Compounds

7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
11-tert-butylsulfanyl-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
CID 118699530
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
CID 118699608
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
7-tridecan-7-yl-18-undecyl-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 122391672
11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-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
CID 118699469
11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118699465
2-(6,8,17,19-tetraoxo-18-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-decaen-7-yl)acetaldehyde
CID 23642473
11-(5-thiophen-2-ylthiophen-2-yl)-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
CID 132609850
7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 102488395
15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768865
11,26-dibromo-7,18-di(hexan-2-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 118879798

Frequently Asked Questions

What is the IUPAC name of 11-diethoxyphosphoryl-7,18-di(nonan-5-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?
The IUPAC name of 11-diethoxyphosphoryl-7,18-di(nonan-5-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 10629038) is 11-diethoxyphosphoryl-7,18-di(nonan-5-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.
What is the SMILES notation for 11-diethoxyphosphoryl-7,18-di(nonan-5-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?
The canonical SMILES for 11-diethoxyphosphoryl-7,18-di(nonan-5-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 is CCCCC(CCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(P(=O)(OCC)OCC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCC)CCCC)C5=O.
What is the InChIKey of 11-diethoxyphosphoryl-7,18-di(nonan-5-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?
The InChIKey is NXBFHZJKHIHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N2O7P/c1-7-13-17-28(18-14-8-2)47-43(49)33-24-21-30-31-22-25-35-40-36(46(52)48(45(35)51)29(19-15-9-3)20-16-10-4)27-37(56(53,54-11-5)55-12-6)41(42(31)40)32-23-26-34(44(47)50)39(33)38(30)32/h21-29H,7-20H2,1-6H3.
What are the key properties of 11-diethoxyphosphoryl-7,18-di(nonan-5-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?
11-diethoxyphosphoryl-7,18-di(nonan-5-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 has a molecular weight of 778.93 g/mol, XLogP of 11.32, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-diethoxyphosphoryl-7,18-di(nonan-5-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 is sourced from PubChem (CID 10629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).