7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C23H13Br2NS2 — CID 71182034

IUPAC7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
SMILESCc1ccc(-n2c3c4cc(Br)ccc4sc3c3sc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C23H13Br2NS2/c1-12-2-6-15(7-3-12)26-20-16-10-13(24)4-8-18(16)27-22(20)23-21(26)17-11-14(25)5-9-19(17)28-23/h2-11H,1H3
InChIKeyYRHDEXWEIVVRTQ-UHFFFAOYSA-N
MW527.31 g/mol
LogP9.05
Rot. Bonds1

About 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 71182034) has the molecular formula C23H13Br2NS2 and a molecular weight of 527.31 g/mol. Its IUPAC name is 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

Compound Name7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
PubChem CID71182034
Molecular FormulaC23H13Br2NS2
Molecular Weight527.31 g/mol
Exact Mass524.89
IUPAC Name7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
SMILESCc1ccc(-n2c3c4cc(Br)ccc4sc3c3sc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C23H13Br2NS2/c1-12-2-6-15(7-3-12)26-20-16-10-13(24)4-8-18(16)27-22(20)23-21(26)17-11-14(25)5-9-19(17)28-23/h2-11H,1H3
InChIKeyYRHDEXWEIVVRTQ-UHFFFAOYSA-N
XLogP9.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.31
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene with MolForge

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Related Compounds

9,24-dibromo-27-(4-methylphenyl)-5,8,12,15,20,23,30-heptathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene;9,25-dibromo-14-(4-methylphenyl)-3,6,17,22,30-pentathia-14-azanonacyclo[16.14.0.02,16.04,15.05,13.07,12.020,31.021,29.023,28]dotriaconta-1(18),2(16),4(15),5(13),7(12),8,10,19,21(29),23(28),24,26,31-tridecaene
CID 157280722
8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 58339783
9,24-dimethyl-12,27-bis(4-methylphenyl)-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
CID 58340071
10,26-dimethyl-21-(4-methylphenyl)-16,29-dioxa-5,13,32-trithia-21-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene
CID 58339962
6-bromo-3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 718439
3-bromo-9-(4-tert-butylphenyl)-6-methylcarbazole
CID 91019320
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004069
1,4-bis(4-bromophenyl)-2,5-bis(4-methylphenyl)pyrrolo[3,2-b]pyrrole
CID 90139024
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
8,21-dimethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene;8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-26-thia-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13,26-bis(4-methylphenyl)-5-oxa-18-thia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 160957299
24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 148809117

Frequently Asked Questions

What is the IUPAC name of 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The IUPAC name of 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 71182034) is 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.
What is the SMILES notation for 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The canonical SMILES for 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is Cc1ccc(-n2c3c4cc(Br)ccc4sc3c3sc4ccc(Br)cc4c32)cc1.
What is the InChIKey of 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
The InChIKey is YRHDEXWEIVVRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2NS2/c1-12-2-6-15(7-3-12)26-20-16-10-13(24)4-8-18(16)27-22(20)23-21(26)17-11-14(25)5-9-19(17)28-23/h2-11H,1H3.
What are the key properties of 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?
7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 527.31 g/mol, XLogP of 9.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 71182034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).