24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol

C48H37N3O — CID 137275912

IUPAC24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol
SMILESCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccccc4)C4=C(O)C=C(/C(c5ccccc5)=C5/C=CC2=N5)C4C)C=C3)cc1
InChIInChI=1S/C48H37N3O/c1-29-14-18-34(19-15-29)46-38-23-22-37(49-38)45(32-10-6-4-7-11-32)36-28-43(52)44(31(36)3)48(33-12-8-5-9-13-33)42-27-26-41(51-42)47(40-25-24-39(46)50-40)35-20-16-30(2)17-21-35/h4-28,31,50,52H,1-3H3/b45-36-,45-37-,46-38-,46-39-,47-40-,47-41-,48-42-,48-44+
InChIKeyWZWFFKYFLVQCGQ-IOBPIXQGSA-N
MW671.84 g/mol
LogP9.28
Rot. Bonds4

About 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol

24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol (PubChem CID 137275912) has the molecular formula C48H37N3O and a molecular weight of 671.84 g/mol. Its IUPAC name is 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol.

Molecular Properties

Compound Name24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol
PubChem CID137275912
Molecular FormulaC48H37N3O
Molecular Weight671.84 g/mol
Exact Mass671.29
IUPAC Name24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol
SMILESCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccccc4)C4=C(O)C=C(/C(c5ccccc5)=C5/C=CC2=N5)C4C)C=C3)cc1
InChIInChI=1S/C48H37N3O/c1-29-14-18-34(19-15-29)46-38-23-22-37(49-38)45(32-10-6-4-7-11-32)36-28-43(52)44(31(36)3)48(33-12-8-5-9-13-33)42-27-26-41(51-42)47(40-25-24-39(46)50-40)35-20-16-30(2)17-21-35/h4-28,31,50,52H,1-3H3/b45-36-,45-37-,46-38-,46-39-,47-40-,47-41-,48-42-,48-44+
InChIKeyWZWFFKYFLVQCGQ-IOBPIXQGSA-N
XLogP9.28
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol with MolForge

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Related Compounds

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24-Methyl-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
CID 10818368
2,7,12,17-Tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-24-ol
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5-Methoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene-24-carbonitrile
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24-Methyl-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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2,7,12,17-Tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
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(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
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(E)-[22-tert-butyl-2,7,12,17-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(24),2,4,6(28),7,9,11(27),12,14,16,18(25),19,22-tridecaen-21-ylidene]methanol
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24,24-Dimethoxy-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-5-ol
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24-[(2S)-2-methylbutyl]-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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Frequently Asked Questions

What is the IUPAC name of 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol?
The IUPAC name of 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol (CID 137275912) is 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol.
What is the SMILES notation for 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol?
The canonical SMILES for 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol is Cc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccccc4)C4=C(O)C=C(/C(c5ccccc5)=C5/C=CC2=N5)C4C)C=C3)cc1.
What is the InChIKey of 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol?
The InChIKey is WZWFFKYFLVQCGQ-IOBPIXQGSA-N. The full InChI is InChI=1S/C48H37N3O/c1-29-14-18-34(19-15-29)46-38-23-22-37(49-38)45(32-10-6-4-7-11-32)36-28-43(52)44(31(36)3)48(33-12-8-5-9-13-33)42-27-26-41(51-42)47(40-25-24-39(46)50-40)35-20-16-30(2)17-21-35/h4-28,31,50,52H,1-3H3/b45-36-,45-37-,46-38-,46-39-,47-40-,47-41-,48-42-,48-44+.
What are the key properties of 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol?
24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol has a molecular weight of 671.84 g/mol, XLogP of 9.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-12,17-bis(4-methylphenyl)-2,7-diphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ol is sourced from PubChem (CID 137275912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).