4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C45H31N3 — CID 137191416

IUPAC4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=C(c4ccccc4)C(c4ccccc4)=C(/C=C4/C=CC(=N4)/C=c4/cc/c([nH]4)=C/C1=N2)C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H31N3/c1-5-13-31(14-6-1)43-41-29-39-25-23-37(47-39)27-35-21-22-36(46-35)28-38-24-26-40(48-38)30-42(44(43)32-15-7-2-8-16-32)45(41,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-30,46H/b35-27-,36-28-,37-27-,38-28-,39-29-,40-30-,41-29-,42-30-
InChIKeyDZUQUANKOFILAW-KOYGOVHCSA-N
MW613.76 g/mol
LogP8.29
Rot. Bonds4

About 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 137191416) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID137191416
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESC1=C/C2=C/C3=C(c4ccccc4)C(c4ccccc4)=C(/C=C4/C=CC(=N4)/C=c4/cc/c([nH]4)=C/C1=N2)C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H31N3/c1-5-13-31(14-6-1)43-41-29-39-25-23-37(47-39)27-35-21-22-36(46-35)28-38-24-26-40(48-38)30-42(44(43)32-15-7-2-8-16-32)45(41,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-30,46H/b35-27-,36-28-,37-27-,38-28-,39-29-,40-30-,41-29-,42-30-
InChIKeyDZUQUANKOFILAW-KOYGOVHCSA-N
XLogP8.29
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Related Compounds

2,7-Bis(2,3,4,5,6-pentafluorophenyl)-12,13-diphenyl-17,18,19-triazatetracyclo[12.2.1.13,6.18,11]nonadeca-1(17),2,4,6(19),7,9,11,13,15-nonaene
CID 101793843
CID 518895
CID 518895
5,10,15-tris(2,6-difluorophenyl)-21H-corrin
CID 87498317
(5,10,15,20-Tetraphenylporphyrin cation-radical)(oxo)iron(IV)
CID 60182260
(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
CID 137278667
CID 138984937
CID 138984937
A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
CID 17756766
5,10,15-tris(4-fluorophenyl)-21H-corrin
CID 102489054
2,7,12,17-Tetraphenyl-24-(trifluoromethyl)-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 136159564
24-(1,1,2,2,2-Pentafluoroethyl)-2,7,12,17-tetraphenyl-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 136159576
CID 136693835
CID 136693835
CID 136693836
CID 136693836

Frequently Asked Questions

What is the IUPAC name of 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[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 137191416) is 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is C1=C/C2=C/C3=C(c4ccccc4)C(c4ccccc4)=C(/C=C4/C=CC(=N4)/C=c4/cc/c([nH]4)=C/C1=N2)C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is DZUQUANKOFILAW-KOYGOVHCSA-N. The full InChI is InChI=1S/C45H31N3/c1-5-13-31(14-6-1)43-41-29-39-25-23-37(47-39)27-35-21-22-36(46-35)28-38-24-26-40(48-38)30-42(44(43)32-15-7-2-8-16-32)45(41,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-30,46H/b35-27-,36-28-,37-27-,38-28-,39-29-,40-30-,41-29-,42-30-.
What are the key properties of 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 613.76 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,24,24-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 137191416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).