7,22-bis(3,5-dimethoxyphenyl)-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

C50H30N2O8 — CID 89252639

IUPAC7,22-bis(3,5-dimethoxyphenyl)-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
SMILESCOc1cc(OC)cc(N2C(=O)c3ccc4c5ccc6c7ccc8c9c(ccc(c%10ccc(c%11ccc(c3c4%11)C2=O)c5c6%10)c97)C(=O)N(c2cc(OC)cc(OC)c2)C8=O)c1
InChIInChI=1S/C50H30N2O8/c1-57-25-17-23(18-26(21-25)58-2)51-47(53)37-13-9-33-29-5-7-31-35-11-15-39-46-40(50(56)52(49(39)55)24-19-27(59-3)22-28(20-24)60-4)16-12-36(44(35)46)32-8-6-30(41(29)42(31)32)34-10-14-38(48(51)54)45(37)43(33)34/h5-22H,1-4H3
InChIKeyKQEMRCMHQDSQAO-UHFFFAOYSA-N
MW786.80 g/mol
LogP10.27
Rot. Bonds6

About 7,22-bis(3,5-dimethoxyphenyl)-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

7,22-bis(3,5-dimethoxyphenyl)-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 (PubChem CID 89252639) has the molecular formula C50H30N2O8 and a molecular weight of 786.80 g/mol. Its IUPAC name is 7,22-bis(3,5-dimethoxyphenyl)-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.

Molecular Properties

Compound Name7,22-bis(3,5-dimethoxyphenyl)-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
PubChem CID89252639
Molecular FormulaC50H30N2O8
Molecular Weight786.80 g/mol
Exact Mass786.20
IUPAC Name7,22-bis(3,5-dimethoxyphenyl)-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
SMILESCOc1cc(OC)cc(N2C(=O)c3ccc4c5ccc6c7ccc8c9c(ccc(c%10ccc(c%11ccc(c3c4%11)C2=O)c5c6%10)c97)C(=O)N(c2cc(OC)cc(OC)c2)C8=O)c1
InChIInChI=1S/C50H30N2O8/c1-57-25-17-23(18-26(21-25)58-2)51-47(53)37-13-9-33-29-5-7-31-35-11-15-39-46-40(50(56)52(49(39)55)24-19-27(59-3)22-28(20-24)60-4)16-12-36(44(35)46)32-8-6-30(41(29)42(31)32)34-10-14-38(48(51)54)45(37)43(33)34/h5-22H,1-4H3
InChIKeyKQEMRCMHQDSQAO-UHFFFAOYSA-N
XLogP10.27
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.80
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7,22-bis(3,5-dimethoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(3,5-dimethoxyphenyl)-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?
The IUPAC name of 7,22-bis(3,5-dimethoxyphenyl)-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 89252639) is 7,22-bis(3,5-dimethoxyphenyl)-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.
What is the SMILES notation for 7,22-bis(3,5-dimethoxyphenyl)-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?
The canonical SMILES for 7,22-bis(3,5-dimethoxyphenyl)-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 is COc1cc(OC)cc(N2C(=O)c3ccc4c5ccc6c7ccc8c9c(ccc(c%10ccc(c%11ccc(c3c4%11)C2=O)c5c6%10)c97)C(=O)N(c2cc(OC)cc(OC)c2)C8=O)c1.
What is the InChIKey of 7,22-bis(3,5-dimethoxyphenyl)-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?
The InChIKey is KQEMRCMHQDSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O8/c1-57-25-17-23(18-26(21-25)58-2)51-47(53)37-13-9-33-29-5-7-31-35-11-15-39-46-40(50(56)52(49(39)55)24-19-27(59-3)22-28(20-24)60-4)16-12-36(44(35)46)32-8-6-30(41(29)42(31)32)34-10-14-38(48(51)54)45(37)43(33)34/h5-22H,1-4H3.
What are the key properties of 7,22-bis(3,5-dimethoxyphenyl)-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?
7,22-bis(3,5-dimethoxyphenyl)-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 has a molecular weight of 786.80 g/mol, XLogP of 10.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(3,5-dimethoxyphenyl)-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 is sourced from PubChem (CID 89252639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).