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

C49H37N5 — CID 136721398

IUPAC2,7,12,17-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
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=NC=C2C4C#N)C=C3)cc1
InChIInChI=1S/C49H37N5/c1-29-5-13-33(14-6-29)45-38-28-51-49(37(38)27-50)48(36-19-11-32(4)12-20-36)44-26-25-43(54-44)47(35-17-9-31(3)10-18-35)42-24-23-41(53-42)46(40-22-21-39(45)52-40)34-15-7-30(2)8-16-34/h5-26,28,37,53H,1-4H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+
InChIKeyLWWVSVBHWKPLAA-LYRNQNCTSA-N
MW695.87 g/mol
LogP8.98
Rot. Bonds4

About 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

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 (PubChem CID 136721398) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,7,12,17-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
PubChem CID136721398
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name2,7,12,17-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
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=NC=C2C4C#N)C=C3)cc1
InChIInChI=1S/C49H37N5/c1-29-5-13-33(14-6-29)45-38-28-51-49(37(38)27-50)48(36-19-11-32(4)12-20-36)44-26-25-43(54-44)47(35-17-9-31(3)10-18-35)42-24-23-41(53-42)46(40-22-21-39(45)52-40)34-15-7-30(2)8-16-34/h5-26,28,37,53H,1-4H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+
InChIKeyLWWVSVBHWKPLAA-LYRNQNCTSA-N
XLogP8.98
TPSA76.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4ccc(C)cc4)C4=NC=C2C4C#N)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is LWWVSVBHWKPLAA-LYRNQNCTSA-N. The full InChI is InChI=1S/C49H37N5/c1-29-5-13-33(14-6-29)45-38-28-51-49(37(38)27-50)48(36-19-11-32(4)12-20-36)44-26-25-43(54-44)47(35-17-9-31(3)10-18-35)42-24-23-41(53-42)46(40-22-21-39(45)52-40)34-15-7-30(2)8-16-34/h5-26,28,37,53H,1-4H3/b45-38-,45-39-,46-40-,46-41-,47-42-,47-43-,48-44-,49-48+.
What are the key properties of 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?
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 has a molecular weight of 695.87 g/mol, XLogP of 8.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136721398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).