(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene

C48H40N4 — CID 102191314

IUPAC(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(c[nH]3)C(c3ccc(C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H40N4/c1-29-5-13-33(14-6-29)45-37-27-44(49-28-37)48(36-19-11-32(4)12-20-36)43-26-25-42(52-43)47(35-17-9-31(3)10-18-35)41-24-23-40(51-41)46(39-22-21-38(45)50-39)34-15-7-30(2)8-16-34/h5-28,45,49-50,52H,1-4H3/b46-40-,47-42-,48-43-
InChIKeyJYIXRQBZCHFVHT-IKYBOFAHSA-N
MW672.88 g/mol
LogP9.31
Rot. Bonds4

About (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene

(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene (PubChem CID 102191314) has the molecular formula C48H40N4 and a molecular weight of 672.88 g/mol. Its IUPAC name is (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene.

Molecular Properties

Compound Name(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
PubChem CID102191314
Molecular FormulaC48H40N4
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(c[nH]3)C(c3ccc(C)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C48H40N4/c1-29-5-13-33(14-6-29)45-37-27-44(49-28-37)48(36-19-11-32(4)12-20-36)43-26-25-42(52-43)47(35-17-9-31(3)10-18-35)41-24-23-40(51-41)46(39-22-21-38(45)50-39)34-15-7-30(2)8-16-34/h5-28,45,49-50,52H,1-4H3/b46-40-,47-42-,48-43-
InChIKeyJYIXRQBZCHFVHT-IKYBOFAHSA-N
XLogP9.31
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene?
The IUPAC name of (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene (CID 102191314) is (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene.
What is the SMILES notation for (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene?
The canonical SMILES for (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(c[nH]3)C(c3ccc(C)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene?
The InChIKey is JYIXRQBZCHFVHT-IKYBOFAHSA-N. The full InChI is InChI=1S/C48H40N4/c1-29-5-13-33(14-6-29)45-37-27-44(49-28-37)48(36-19-11-32(4)12-20-36)43-26-25-42(52-43)47(35-17-9-31(3)10-18-35)41-24-23-40(51-41)46(39-22-21-38(45)50-39)34-15-7-30(2)8-16-34/h5-28,45,49-50,52H,1-4H3/b46-40-,47-42-,48-43-.
What are the key properties of (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene?
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene has a molecular weight of 672.88 g/mol, XLogP of 9.31, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene is sourced from PubChem (CID 102191314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).