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

C48H35BrN4 — CID 136702399

IUPAC22-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
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=C(Br)c4c(-c5ccc(C)cc5)c5ccc2n5c4=N3)cc1
InChIInChI=1S/C48H35BrN4/c1-27-5-13-31(14-6-27)41-35-21-23-37(50-35)42(32-15-7-28(2)8-16-32)39-25-26-40-44(34-19-11-30(4)12-20-34)45-46(49)47(52-48(45)53(39)40)43(38-24-22-36(41)51-38)33-17-9-29(3)10-18-33/h5-26,51H,1-4H3/b41-35-,41-36-,42-37-,42-39-,43-38-,47-43-
InChIKeyGBIPSTMFSDHBBG-JUCBDZCESA-N
MW747.74 g/mol
LogP9.47
Rot. Bonds4

About 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

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 (PubChem CID 136702399) has the molecular formula C48H35BrN4 and a molecular weight of 747.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID136702399
Molecular FormulaC48H35BrN4
Molecular Weight747.74 g/mol
Exact Mass746.20
IUPAC Name22-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
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=C(Br)c4c(-c5ccc(C)cc5)c5ccc2n5c4=N3)cc1
InChIInChI=1S/C48H35BrN4/c1-27-5-13-31(14-6-27)41-35-21-23-37(50-35)42(32-15-7-28(2)8-16-32)39-25-26-40-44(34-19-11-30(4)12-20-34)45-46(49)47(52-48(45)53(39)40)43(38-24-22-36(41)51-38)33-17-9-29(3)10-18-33/h5-26,51H,1-4H3/b41-35-,41-36-,42-37-,42-39-,43-38-,47-43-
InChIKeyGBIPSTMFSDHBBG-JUCBDZCESA-N
XLogP9.47
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.74
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4,9,14,19-tetraphenyl-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 135475814
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
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
(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
4,9,14,19,24-pentakis(2,6-dichlorophenyl)-26,27,28,29,30-pentazaheptacyclo[18.5.1.13,25.15,8.110,13.115,18.023,26]triaconta-1,3(27),4,6,8(30),9,11,13,15(28),18,20,22,24-tridecaene
CID 136918821
4,5,6,7-tetrafluoro-14,19,24,29,34,39-hexakis(2,3,4,5,6-pentafluorophenyl)-9,43,44,45,46,47,48-heptazadecacyclo[38.2.1.115,18.120,23.125,28.130,33.135,38.02,10.03,8.09,13]octatetraconta-1,3(8),4,6,10,12,14,16,18,20(47),21,23,25,27,29,31,33(45),34,36,38,40(43),41-docosaene
CID 102150740
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
2,7,12,17-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
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-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
2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
CID 158082360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C(\c3ccc(C)cc3)C3=C(Br)c4c(-c5ccc(C)cc5)c5ccc2n5c4=N3)cc1.
What is the InChIKey of 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?
The InChIKey is GBIPSTMFSDHBBG-JUCBDZCESA-N. The full InChI is InChI=1S/C48H35BrN4/c1-27-5-13-31(14-6-27)41-35-21-23-37(50-35)42(32-15-7-28(2)8-16-32)39-25-26-40-44(34-19-11-30(4)12-20-34)45-46(49)47(52-48(45)53(39)40)43(38-24-22-36(41)51-38)33-17-9-29(3)10-18-33/h5-26,51H,1-4H3/b41-35-,41-36-,42-37-,42-39-,43-38-,47-43-.
What are the key properties of 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?
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 has a molecular weight of 747.74 g/mol, XLogP of 9.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136702399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).