20-tert-butyl-2,7,12,17-tetraphenyl-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

C50H39N3 — CID 136812087

IUPAC20-tert-butyl-2,7,12,17-tetraphenyl-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
SMILESCC(C)(C)c1cc2cc(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/C50H39N3/c1-50(2,3)39-31-37-30-38(32-39)47(34-18-10-5-11-19-34)41-25-27-43(52-41)49(36-22-14-7-15-23-36)45-29-28-44(53-45)48(35-20-12-6-13-21-35)42-26-24-40(51-42)46(37)33-16-8-4-9-17-33/h4-32,53H,1-3H3/b46-40-,47-41-,48-44+,49-45+
InChIKeyVKTJXKKMPLTCEB-ANIFHTTJSA-N
MW681.88 g/mol
LogP9.96
Rot. Bonds4

About 20-tert-butyl-2,7,12,17-tetraphenyl-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

20-tert-butyl-2,7,12,17-tetraphenyl-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 (PubChem CID 136812087) has the molecular formula C50H39N3 and a molecular weight of 681.88 g/mol. Its IUPAC name is 20-tert-butyl-2,7,12,17-tetraphenyl-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.

Molecular Properties

Compound Name20-tert-butyl-2,7,12,17-tetraphenyl-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
PubChem CID136812087
Molecular FormulaC50H39N3
Molecular Weight681.88 g/mol
Exact Mass681.31
IUPAC Name20-tert-butyl-2,7,12,17-tetraphenyl-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
SMILESCC(C)(C)c1cc2cc(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/C50H39N3/c1-50(2,3)39-31-37-30-38(32-39)47(34-18-10-5-11-19-34)41-25-27-43(52-41)49(36-22-14-7-15-23-36)45-29-28-44(53-45)48(35-20-12-6-13-21-35)42-26-24-40(51-42)46(37)33-16-8-4-9-17-33/h4-32,53H,1-3H3/b46-40-,47-41-,48-44+,49-45+
InChIKeyVKTJXKKMPLTCEB-ANIFHTTJSA-N
XLogP9.96
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 20-tert-butyl-2,7,12,17-tetraphenyl-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 with MolForge

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Related Compounds

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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
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A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
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(2Z,13Z)-10-fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
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10-Fluoro-7,7,18,18-tetramethyl-2,13-diphenyl-24,26-diazapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),2,4,6(26),8,10,12(25),13,15,17(24),19,21-dodecaene
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2,13,24-Tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
CID 5482022
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5,10,15-triphenyl-21H-corrin
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CID 87330571

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-2,7,12,17-tetraphenyl-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?
The IUPAC name of 20-tert-butyl-2,7,12,17-tetraphenyl-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 136812087) is 20-tert-butyl-2,7,12,17-tetraphenyl-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.
What is the SMILES notation for 20-tert-butyl-2,7,12,17-tetraphenyl-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?
The canonical SMILES for 20-tert-butyl-2,7,12,17-tetraphenyl-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 is CC(C)(C)c1cc2cc(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 20-tert-butyl-2,7,12,17-tetraphenyl-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?
The InChIKey is VKTJXKKMPLTCEB-ANIFHTTJSA-N. The full InChI is InChI=1S/C50H39N3/c1-50(2,3)39-31-37-30-38(32-39)47(34-18-10-5-11-19-34)41-25-27-43(52-41)49(36-22-14-7-15-23-36)45-29-28-44(53-45)48(35-20-12-6-13-21-35)42-26-24-40(51-42)46(37)33-16-8-4-9-17-33/h4-32,53H,1-3H3/b46-40-,47-41-,48-44+,49-45+.
What are the key properties of 20-tert-butyl-2,7,12,17-tetraphenyl-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?
20-tert-butyl-2,7,12,17-tetraphenyl-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 has a molecular weight of 681.88 g/mol, XLogP of 9.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-2,7,12,17-tetraphenyl-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 is sourced from PubChem (CID 136812087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).