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

C44H28N4 — CID 135475814

IUPAC4,9,14,19-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
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4c(-c5ccccc5)c5c(n34)=NC(=C5)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H28N4/c1-5-13-28(14-6-1)40-32-27-37-42(30-17-9-3-10-18-30)35-22-21-33(45-35)41(29-15-7-2-8-16-29)34-23-24-36(46-34)43(31-19-11-4-12-20-31)39-26-25-38(40)48(39)44(32)47-37/h1-27,45H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-39-
InChIKeyXXMOCCDRUGZTQR-HUJPYCGHSA-N
MW612.74 g/mol
LogP7.51
Rot. Bonds4

About 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

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 (PubChem CID 135475814) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,9,14,19-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
PubChem CID135475814
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name4,9,14,19-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
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4c(-c5ccccc5)c5c(n34)=NC(=C5)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H28N4/c1-5-13-28(14-6-1)40-32-27-37-42(30-17-9-3-10-18-30)35-22-21-33(45-35)41(29-15-7-2-8-16-29)34-23-24-36(46-34)43(31-19-11-4-12-20-31)39-26-25-38(40)48(39)44(32)47-37/h1-27,45H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-39-
InChIKeyXXMOCCDRUGZTQR-HUJPYCGHSA-N
XLogP7.51
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
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
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
(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
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099
5,10,15,20,22-pentakis-phenyl-21,23-dihydro-5H-porphyrin
CID 135534838
(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
CID 163197084
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
CID 159188888
CID 159188888
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658
5,10,16,18-tetraphenyl-15,17,19-triaza-16-borapentacyclo[12.3.1.16,9.04,17.011,15]nonadeca-1(18),2,4,6(19),7,9,11,13-octaene
CID 102229139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C/C2=C(\c3ccccc3)c3ccc4c(-c5ccccc5)c5c(n34)=NC(=C5)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2.
What is the InChIKey of 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?
The InChIKey is XXMOCCDRUGZTQR-HUJPYCGHSA-N. The full InChI is InChI=1S/C44H28N4/c1-5-13-28(14-6-1)40-32-27-37-42(30-17-9-3-10-18-30)35-22-21-33(45-35)41(29-15-7-2-8-16-29)34-23-24-36(46-34)43(31-19-11-4-12-20-31)39-26-25-38(40)48(39)44(32)47-37/h1-27,45H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-39-.
What are the key properties of 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?
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 has a molecular weight of 612.74 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135475814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).