7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one

C49H34N4O5 — CID 135469274

IUPAC7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c4c5nc6c(c7ccc2[nH]7)c2cccc(OC)c2c-6c-5c(=O)c2ccc(OC)cc24)C=C3)c1
InChIInChI=1S/C49H34N4O5/c1-55-27-10-5-8-25(22-27)40-33-16-17-34(50-33)41(26-9-6-11-28(23-26)56-2)36-19-21-38(52-36)43-32-24-29(57-3)14-15-30(32)49(54)46-45-44-31(12-7-13-39(44)58-4)42(47(45)53-48(43)46)37-20-18-35(40)51-37/h5-24,51-52H,1-4H3/b40-33-,40-35-,41-34+,41-36-,42-37-,43-38+
InChIKeyOSHFTNLAOBKYGZ-HLWDTRANSA-N
MW758.83 g/mol
LogP10.88
Rot. Bonds6

About 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one

7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one (PubChem CID 135469274) has the molecular formula C49H34N4O5 and a molecular weight of 758.83 g/mol. Its IUPAC name is 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one.

Molecular Properties

Compound Name7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one
PubChem CID135469274
Molecular FormulaC49H34N4O5
Molecular Weight758.83 g/mol
Exact Mass758.25
IUPAC Name7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c4c5nc6c(c7ccc2[nH]7)c2cccc(OC)c2c-6c-5c(=O)c2ccc(OC)cc24)C=C3)c1
InChIInChI=1S/C49H34N4O5/c1-55-27-10-5-8-25(22-27)40-33-16-17-34(50-33)41(26-9-6-11-28(23-26)56-2)36-19-21-38(52-36)43-32-24-29(57-3)14-15-30(32)49(54)46-45-44-31(12-7-13-39(44)58-4)42(47(45)53-48(43)46)37-20-18-35(40)51-37/h5-24,51-52H,1-4H3/b40-33-,40-35-,41-34+,41-36-,42-37-,43-38+
InChIKeyOSHFTNLAOBKYGZ-HLWDTRANSA-N
XLogP10.88
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one with MolForge

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Related Compounds

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2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
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10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
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5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
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5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
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2-(2,5-dimethoxyphenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
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5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one?
The IUPAC name of 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one (CID 135469274) is 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one.
What is the SMILES notation for 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one?
The canonical SMILES for 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c4c5nc6c(c7ccc2[nH]7)c2cccc(OC)c2c-6c-5c(=O)c2ccc(OC)cc24)C=C3)c1.
What is the InChIKey of 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one?
The InChIKey is OSHFTNLAOBKYGZ-HLWDTRANSA-N. The full InChI is InChI=1S/C49H34N4O5/c1-55-27-10-5-8-25(22-27)40-33-16-17-34(50-33)41(26-9-6-11-28(23-26)56-2)36-19-21-38(52-36)43-32-24-29(57-3)14-15-30(32)49(54)46-45-44-31(12-7-13-39(44)58-4)42(47(45)53-48(43)46)37-20-18-35(40)51-37/h5-24,51-52H,1-4H3/b40-33-,40-35-,41-34+,41-36-,42-37-,43-38+.
What are the key properties of 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one?
7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one has a molecular weight of 758.83 g/mol, XLogP of 10.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dimethoxy-26,31-bis(3-methoxyphenyl)-11,35,36,37-tetrazanonacyclo[30.2.1.122,25.127,30.02,10.03,8.09,13.012,21.015,20]heptatriaconta-1,3(8),4,6,9(13),10,12(21),15(20),16,18,22,24,26,28,30(36),31,33-heptadecaen-14-one is sourced from PubChem (CID 135469274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).