2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene

C48H38N4 — CID 136830098

IUPAC2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene
SMILESCc1ccc(-c2c3cc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=N3)cc1
InChIInChI=1S/C48H38N4/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/h5-28,50-51H,1-4H3/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyKETQJEXWJXJFKW-BTANPNPPSA-N
MW670.86 g/mol
LogP12.74
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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene

2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene (PubChem CID 136830098) has the molecular formula C48H38N4 and a molecular weight of 670.86 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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene.

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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene
PubChem CID136830098
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene
SMILESCc1ccc(-c2c3cc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=N3)cc1
InChIInChI=1S/C48H38N4/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/h5-28,50-51H,1-4H3/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyKETQJEXWJXJFKW-BTANPNPPSA-N
XLogP12.74
TPSA56.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene with MolForge

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
CID 135476636
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol
CID 142076403
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
(dimethyl-λ4-sulfanylidene)oxidanium;platinum(2+);5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135454674

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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene?
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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene (CID 136830098) is 2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene.
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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene?
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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene is Cc1ccc(-c2c3cc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=N3)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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene?
The InChIKey is KETQJEXWJXJFKW-BTANPNPPSA-N. The full InChI is InChI=1S/C48H38N4/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/h5-28,50-51H,1-4H3/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+.
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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene?
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene has a molecular weight of 670.86 g/mol, XLogP of 12.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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(21),2,4,6(24),7,9,11,13,15,17,19-undecaene is sourced from PubChem (CID 136830098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).