24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one

C48H38N4O2 — CID 135926381

IUPAC24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one
SMILESCNc1c2c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c1C(=O)O2)C=C3
InChIInChI=1S/C48H38N4O2/c1-28-10-16-32(17-11-28)41-35-22-23-36(50-35)42(33-18-12-29(2)13-19-33)38-25-27-40(52-38)44(31-8-6-5-7-9-31)47-46(49-4)45(48(53)54-47)43(39-26-24-37(41)51-39)34-20-14-30(3)15-21-34/h5-27,49,51-52H,1-4H3/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43+,47-44+
InChIKeySHESWRVNIHHGKB-CNQOGVASSA-N
MW702.86 g/mol
LogP11.94
Rot. Bonds5

About 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one

24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one (PubChem CID 135926381) has the molecular formula C48H38N4O2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one.

Molecular Properties

Compound Name24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one
PubChem CID135926381
Molecular FormulaC48H38N4O2
Molecular Weight702.86 g/mol
Exact Mass702.30
IUPAC Name24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one
SMILESCNc1c2c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c1C(=O)O2)C=C3
InChIInChI=1S/C48H38N4O2/c1-28-10-16-32(17-11-28)41-35-22-23-36(50-35)42(33-18-12-29(2)13-19-33)38-25-27-40(52-38)44(31-8-6-5-7-9-31)47-46(49-4)45(48(53)54-47)43(39-26-24-37(41)51-39)34-20-14-30(3)15-21-34/h5-27,49,51-52H,1-4H3/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43+,47-44+
InChIKeySHESWRVNIHHGKB-CNQOGVASSA-N
XLogP11.94
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one with MolForge

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Related Compounds

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15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
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nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one?
The IUPAC name of 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one (CID 135926381) is 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one.
What is the SMILES notation for 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one?
The canonical SMILES for 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one is CNc1c2c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c1C(=O)O2)C=C3.
What is the InChIKey of 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one?
The InChIKey is SHESWRVNIHHGKB-CNQOGVASSA-N. The full InChI is InChI=1S/C48H38N4O2/c1-28-10-16-32(17-11-28)41-35-22-23-36(50-35)42(33-18-12-29(2)13-19-33)38-25-27-40(52-38)44(31-8-6-5-7-9-31)47-46(49-4)45(48(53)54-47)43(39-26-24-37(41)51-39)34-20-14-30(3)15-21-34/h5-27,49,51-52H,1-4H3/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43+,47-44+.
What are the key properties of 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one?
24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one has a molecular weight of 702.86 g/mol, XLogP of 11.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(methylamino)-7,12,17-tris(4-methylphenyl)-2-phenyl-4-oxa-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-5-one is sourced from PubChem (CID 135926381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).