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

C50H39N5O — CID 101244982

IUPAC5-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
SMILESCOC1=C2/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C(/c5ccc(C)cc5)C(=N1)C2C#N)C=C4)C=C3
InChIInChI=1S/C50H39N5O/c1-29-6-14-33(15-7-29)44-38-22-23-39(52-38)45(34-16-8-30(2)9-17-34)41-25-27-43(54-41)47(36-20-12-32(4)13-21-36)49-37(28-51)48(50(55-49)56-5)46(42-26-24-40(44)53-42)35-18-10-31(3)11-19-35/h6-27,37,53H,1-5H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46+,49-47+
InChIKeyGXUSCNPJBAPJFK-WMCNNKLFSA-N
MW725.90 g/mol
LogP8.96
Rot. Bonds5

About 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

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 (PubChem CID 101244982) has the molecular formula C50H39N5O and a molecular weight of 725.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID101244982
Molecular FormulaC50H39N5O
Molecular Weight725.90 g/mol
Exact Mass725.32
IUPAC Name5-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
SMILESCOC1=C2/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C(/c5ccc(C)cc5)C(=N1)C2C#N)C=C4)C=C3
InChIInChI=1S/C50H39N5O/c1-29-6-14-33(15-7-29)44-38-22-23-39(52-38)45(34-16-8-30(2)9-17-34)41-25-27-43(54-41)47(36-20-12-32(4)13-21-36)49-37(28-51)48(50(55-49)56-5)46(42-26-24-40(44)53-42)35-18-10-31(3)11-19-35/h6-27,37,53H,1-5H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46+,49-47+
InChIKeyGXUSCNPJBAPJFK-WMCNNKLFSA-N
XLogP8.96
TPSA85.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-(10,15,20-Triphenylporphyrin-5-yl)benzonitrile
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nickel(2+);(Z)-[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate
CID 10169363
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
Nickel(2+);[5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate
CID 74835139
Copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate
CID 74836072
Nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate
CID 85333583
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
CID 101244981
5,10,15-tris(4-methylphenyl)-21H-corrin
CID 102489052
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
CID 135415316
(Z)-[5,10,15,20-tetrakis(4-methylphenyl)-24H-porphyrin-2-ylidene]methanol
CID 135665874
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-24-carbonitrile
CID 135930297
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-undecaene-24-carbonitrile
CID 136721398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 101244982) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C2/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C(/c5ccc(C)cc5)C(=N1)C2C#N)C=C4)C=C3.
What is the InChIKey of 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?
The InChIKey is GXUSCNPJBAPJFK-WMCNNKLFSA-N. The full InChI is InChI=1S/C50H39N5O/c1-29-6-14-33(15-7-29)44-38-22-23-39(52-38)45(34-16-8-30(2)9-17-34)41-25-27-43(54-41)47(36-20-12-32(4)13-21-36)49-37(28-51)48(50(55-49)56-5)46(42-26-24-40(44)53-42)35-18-10-31(3)11-19-35/h6-27,37,53H,1-5H3/b44-38-,44-40-,45-39-,45-41-,46-42-,47-43-,48-46+,49-47+.
What are the key properties of 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?
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 has a molecular weight of 725.90 g/mol, XLogP of 8.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).