6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene

C48H31N3O2 — CID 10770836

IUPAC6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(o1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C48H31N3O2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-
InChIKeyPRKXBOAQTZHKDW-QNJFGUTCSA-N
MW681.80 g/mol
LogP12.90
Rot. Bonds4

About 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene

6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene (PubChem CID 10770836) has the molecular formula C48H31N3O2 and a molecular weight of 681.80 g/mol. Its IUPAC name is 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene.

Molecular Properties

Compound Name6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
PubChem CID10770836
Molecular FormulaC48H31N3O2
Molecular Weight681.80 g/mol
Exact Mass681.24
IUPAC Name6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(o1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C48H31N3O2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-
InChIKeyPRKXBOAQTZHKDW-QNJFGUTCSA-N
XLogP12.90
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene with MolForge

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Related Compounds

6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
CID 136674648
6-(4-bromophenyl)-11,16-diphenyl-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136857652
6-(2,5-dimethoxyphenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 101051653
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
6-(4-bromophenyl)-16-(4-methylphenyl)-11-(1H-pyrrol-2-yl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136845890
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136729234

Frequently Asked Questions

What is the IUPAC name of 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene?
The IUPAC name of 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene (CID 10770836) is 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene.
What is the SMILES notation for 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene?
The canonical SMILES for 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene is C1=Cc2nc1c(-c1ccccc1)c1ccc(o1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1.
What is the InChIKey of 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene?
The InChIKey is PRKXBOAQTZHKDW-QNJFGUTCSA-N. The full InChI is InChI=1S/C48H31N3O2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-.
What are the key properties of 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene?
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene has a molecular weight of 681.80 g/mol, XLogP of 12.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene is sourced from PubChem (CID 10770836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).