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

C37H24BrN3O — CID 136857652

IUPAC6-(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
SMILESBrc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C37H24BrN3O/c38-26-13-11-25(12-14-26)35-29-17-15-27(39-29)28-16-18-31(40-28)36(23-7-3-1-4-8-23)33-21-22-34(42-33)37(24-9-5-2-6-10-24)32-20-19-30(35)41-32/h1-22,39,41H/b28-27-,35-29-,35-30-,36-31-,36-33-,37-32-,37-34-
InChIKeyXAGOPMZELTVWNC-XBKMFQAYSA-N
MW606.52 g/mol
LogP10.72
Rot. Bonds3

About 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

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 (PubChem CID 136857652) has the molecular formula C37H24BrN3O and a molecular weight of 606.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID136857652
Molecular FormulaC37H24BrN3O
Molecular Weight606.52 g/mol
Exact Mass605.11
IUPAC Name6-(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
SMILESBrc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C37H24BrN3O/c38-26-13-11-25(12-14-26)35-29-17-15-27(39-29)28-16-18-31(40-28)36(23-7-3-1-4-8-23)33-21-22-34(42-33)37(24-9-5-2-6-10-24)32-20-19-30(35)41-32/h1-22,39,41H/b28-27-,35-29-,35-30-,36-31-,36-33-,37-32-,37-34-
InChIKeyXAGOPMZELTVWNC-XBKMFQAYSA-N
XLogP10.72
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 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-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10770836
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)-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
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 154013194
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
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
CID 175076695
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccccc4)c4ccc(o4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is XAGOPMZELTVWNC-XBKMFQAYSA-N. The full InChI is InChI=1S/C37H24BrN3O/c38-26-13-11-25(12-14-26)35-29-17-15-27(39-29)28-16-18-31(40-28)36(23-7-3-1-4-8-23)33-21-22-34(42-33)37(24-9-5-2-6-10-24)32-20-19-30(35)41-32/h1-22,39,41H/b28-27-,35-29-,35-30-,36-31-,36-33-,37-32-,37-34-.
What are the key properties of 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?
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 has a molecular weight of 606.52 g/mol, XLogP of 10.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136857652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).