24-methyl-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

C45H32N4 — CID 135415316

IUPAC24-methyl-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
SMILESCC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C45H32N4/c1-29-34-28-46-45(29)44(33-20-12-5-13-21-33)40-27-26-39(49-40)43(32-18-10-4-11-19-32)38-25-24-37(48-38)42(31-16-8-3-9-17-31)36-23-22-35(47-36)41(34)30-14-6-2-7-15-30/h2-29,48H,1H3/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+
InChIKeyZQIZXGXTNQBKCD-TZHPXGTFSA-N
MW628.78 g/mol
LogP8.25
Rot. Bonds4

About 24-methyl-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

24-methyl-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 (PubChem CID 135415316) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 24-methyl-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.

Molecular Properties

Compound Name24-methyl-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
PubChem CID135415316
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name24-methyl-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
SMILESCC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C45H32N4/c1-29-34-28-46-45(29)44(33-20-12-5-13-21-33)40-27-26-39(49-40)43(32-18-10-4-11-19-32)38-25-24-37(48-38)42(31-16-8-3-9-17-31)36-23-22-35(47-36)41(34)30-14-6-2-7-15-30/h2-29,48H,1H3/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+
InChIKeyZQIZXGXTNQBKCD-TZHPXGTFSA-N
XLogP8.25
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 24-methyl-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 with MolForge

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Related Compounds

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CID 136135835
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
25-Methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 162415867
2,13,24,35-Tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene
CID 162415868
(4Z,10Z,15Z,19Z)-5,10,15,20-tetraphenyl-1,9,21,24-tetrahydroporphyrin
CID 118729008
(5Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,2,21,23-tetrahydroporphyrin
CID 59167867
CID 518895
CID 518895
5,10,15-tris(2,6-difluorophenyl)-21H-corrin
CID 87498317
5,10,15,20-Tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin
CID 137065851
Tetra-phenyltetrahydroporphin
CID 77520081
(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

Frequently Asked Questions

What is the IUPAC name of 24-methyl-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?
The IUPAC name of 24-methyl-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 135415316) is 24-methyl-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.
What is the SMILES notation for 24-methyl-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?
The canonical SMILES for 24-methyl-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 is CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 24-methyl-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?
The InChIKey is ZQIZXGXTNQBKCD-TZHPXGTFSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-34-28-46-45(29)44(33-20-12-5-13-21-33)40-27-26-39(49-40)43(32-18-10-4-11-19-32)38-25-24-37(48-38)42(31-16-8-3-9-17-31)36-23-22-35(47-36)41(34)30-14-6-2-7-15-30/h2-29,48H,1H3/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+.
What are the key properties of 24-methyl-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?
24-methyl-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 has a molecular weight of 628.78 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-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 is sourced from PubChem (CID 135415316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).