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

C48H40N4O4 — CID 10169253

IUPAC2,7,12,17-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
SMILESCOc1cccc(-c2c3cc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)NC3)c1
InChIInChI=1S/C48H40N4O4/c1-53-34-13-5-9-29(23-34)45-33-27-44(49-28-33)48(32-12-8-16-37(26-32)56-4)43-22-21-42(52-43)47(31-11-7-15-36(25-31)55-3)41-20-19-40(51-41)46(39-18-17-38(45)50-39)30-10-6-14-35(24-30)54-2/h5-27,49-50,52H,28H2,1-4H3/b45-33+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyNZRJCFJTNAOIMR-HJUREQTBSA-N
MW736.87 g/mol
LogP11.40
Rot. Bonds8

About 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

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 (PubChem CID 10169253) has the molecular formula C48H40N4O4 and a molecular weight of 736.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,7,12,17-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
PubChem CID10169253
Molecular FormulaC48H40N4O4
Molecular Weight736.87 g/mol
Exact Mass736.30
IUPAC Name2,7,12,17-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
SMILESCOc1cccc(-c2c3cc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)NC3)c1
InChIInChI=1S/C48H40N4O4/c1-53-34-13-5-9-29(23-34)45-33-27-44(49-28-33)48(32-12-8-16-37(26-32)56-4)43-22-21-42(52-43)47(31-11-7-15-36(25-31)55-3)41-20-19-40(51-41)46(39-18-17-38(45)50-39)30-10-6-14-35(24-30)54-2/h5-27,49-50,52H,28H2,1-4H3/b45-33+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyNZRJCFJTNAOIMR-HJUREQTBSA-N
XLogP11.40
TPSA93.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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2,7,12,17-tetrakis(3-methoxyphenyl)-24-nitro-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
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15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 10169253) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2c3cc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)NC3)c1.
What is the InChIKey of 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?
The InChIKey is NZRJCFJTNAOIMR-HJUREQTBSA-N. The full InChI is InChI=1S/C48H40N4O4/c1-53-34-13-5-9-29(23-34)45-33-27-44(49-28-33)48(32-12-8-16-37(26-32)56-4)43-22-21-42(52-43)47(31-11-7-15-36(25-31)55-3)41-20-19-40(51-41)46(39-18-17-38(45)50-39)30-10-6-14-35(24-30)54-2/h5-27,49-50,52H,28H2,1-4H3/b45-33+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+.
What are the key properties of 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?
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 has a molecular weight of 736.87 g/mol, XLogP of 11.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10169253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).