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

C36H25BrN4O — CID 136845890

IUPAC6-(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
SMILESCc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccc[nH]4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C36H25BrN4O/c1-21-4-6-23(7-5-21)35-30-15-13-26(40-30)25-12-14-28(39-25)34(22-8-10-24(37)11-9-22)29-16-17-31(41-29)36(27-3-2-20-38-27)33-19-18-32(35)42-33/h2-20,38-39,41H,1H3/b26-25-,34-28-,34-29-,35-30-,35-32-,36-31-,36-33-
InChIKeySTHPSLUFELZQNF-VMTXRNIISA-N
MW609.53 g/mol
LogP10.36
Rot. Bonds3

About 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

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 (PubChem CID 136845890) has the molecular formula C36H25BrN4O and a molecular weight of 609.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID136845890
Molecular FormulaC36H25BrN4O
Molecular Weight609.53 g/mol
Exact Mass608.12
IUPAC Name6-(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
SMILESCc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccc[nH]4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C36H25BrN4O/c1-21-4-6-23(7-5-21)35-30-15-13-26(40-30)25-12-14-28(39-25)34(22-8-10-24(37)11-9-22)29-16-17-31(41-29)36(27-3-2-20-38-27)33-19-18-32(35)42-33/h2-20,38-39,41H,1H3/b26-25-,34-28-,34-29-,35-30-,35-32-,36-31-,36-33-
InChIKeySTHPSLUFELZQNF-VMTXRNIISA-N
XLogP10.36
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
6,11,16,21-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
5-(4-ethenylphenyl)-10,20-bis(4-methylphenyl)-15-(1H-pyrrol-2-yl)-21,22-dihydroporphyrin
CID 11527545
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
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
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
24,26-dimethyl-6,15,20-tris(4-methylphenyl)-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 132530319
[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
CID 136695445
6-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]-15,20-bis(4-methylphenyl)-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 136814351
7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 11400006
4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
CID 175076695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccc[nH]4)c4ccc2o4)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is STHPSLUFELZQNF-VMTXRNIISA-N. The full InChI is InChI=1S/C36H25BrN4O/c1-21-4-6-23(7-5-21)35-30-15-13-26(40-30)25-12-14-28(39-25)34(22-8-10-24(37)11-9-22)29-16-17-31(41-29)36(27-3-2-20-38-27)33-19-18-32(35)42-33/h2-20,38-39,41H,1H3/b26-25-,34-28-,34-29-,35-30-,35-32-,36-31-,36-33-.
What are the key properties of 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?
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 has a molecular weight of 609.53 g/mol, XLogP of 10.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).