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

C48H38N4O — CID 135472049

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-undecaen-24-ol
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=C2C4O)C=C3)cc1
InChIInChI=1S/C48H38N4O/c1-28-5-13-32(14-6-28)43-36-27-49-47(48(36)53)46(35-19-11-31(4)12-20-35)42-26-25-41(52-42)45(34-17-9-30(3)10-18-34)40-24-23-39(51-40)44(38-22-21-37(43)50-38)33-15-7-29(2)8-16-33/h5-27,48,51,53H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyZQKUJCSOWOZZAM-DXXWIJSKSA-N
MW686.86 g/mol
LogP8.20
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-undecaen-24-ol

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 (PubChem CID 135472049) has the molecular formula C48H38N4O and a molecular weight of 686.86 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-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol.

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-undecaen-24-ol
PubChem CID135472049
Molecular FormulaC48H38N4O
Molecular Weight686.86 g/mol
Exact Mass686.30
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-undecaen-24-ol
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=C2C4O)C=C3)cc1
InChIInChI=1S/C48H38N4O/c1-28-5-13-32(14-6-28)43-36-27-49-47(48(36)53)46(35-19-11-31(4)12-20-35)42-26-25-41(52-42)45(34-17-9-30(3)10-18-34)40-24-23-39(51-40)44(38-22-21-37(43)50-38)33-15-7-29(2)8-16-33/h5-27,48,51,53H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyZQKUJCSOWOZZAM-DXXWIJSKSA-N
XLogP8.20
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 58.20
H-Bond Donors ≤ 52
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-undecaen-24-ol with MolForge

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Related Compounds

methyl 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-carboxylate
CID 136721400
2,7,12,17-tetrakis(4-methylphenyl)-24-[[2-[[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-yl]methyl]phenyl]methyl]-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 102274438
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
(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
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
CID 177447919
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
CID 177441942
(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene
CID 101420093
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
22-bromo-4,9,14,19-tetrakis(4-methylphenyl)-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 136702399

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-undecaen-24-ol?
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-undecaen-24-ol (CID 135472049) 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-undecaen-24-ol.
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-undecaen-24-ol?
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-undecaen-24-ol 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=C2C4O)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-undecaen-24-ol?
The InChIKey is ZQKUJCSOWOZZAM-DXXWIJSKSA-N. The full InChI is InChI=1S/C48H38N4O/c1-28-5-13-32(14-6-28)43-36-27-49-47(48(36)53)46(35-19-11-31(4)12-20-35)42-26-25-41(52-42)45(34-17-9-30(3)10-18-34)40-24-23-39(51-40)44(38-22-21-37(43)50-38)33-15-7-29(2)8-16-33/h5-27,48,51,53H,1-4H3/b43-36-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+.
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-undecaen-24-ol?
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 has a molecular weight of 686.86 g/mol, XLogP of 8.20, 4 rotatable bonds, 2 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-undecaen-24-ol is sourced from PubChem (CID 135472049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).