20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

C61H33Br2NO2S2 — CID 158014832

IUPAC20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESBrc1ccc2c(c1)Cc1cc3c(cc1-2)sc1cc2c4ccccc4c4ccccc4c2cc13.O=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12
InChIInChI=1S/C31H17BrS.C30H16BrNO2S/c32-19-9-10-20-17(12-19)11-18-13-28-29-14-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)27(26)16-31(29)33-30(28)15-25(18)20;31-18-10-12-19(28(14-18)32(33)34)17-9-11-24-27-15-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26(25)16-30(27)35-29(24)13-17/h1-10,12-16H,11H2;1-16H
InChIKeyFFIDPNZFBAQWPH-UHFFFAOYSA-N
MW1035.88 g/mol
LogP19.70
Rot. Bonds2

About 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (PubChem CID 158014832) has the molecular formula C61H33Br2NO2S2 and a molecular weight of 1035.88 g/mol. Its IUPAC name is 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.

Molecular Properties

Compound Name20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
PubChem CID158014832
Molecular FormulaC61H33Br2NO2S2
Molecular Weight1035.88 g/mol
Exact Mass1033.03
IUPAC Name20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESBrc1ccc2c(c1)Cc1cc3c(cc1-2)sc1cc2c4ccccc4c4ccccc4c2cc13.O=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12
InChIInChI=1S/C31H17BrS.C30H16BrNO2S/c32-19-9-10-20-17(12-19)11-18-13-28-29-14-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)27(26)16-31(29)33-30(28)15-25(18)20;31-18-10-12-19(28(14-18)32(33)34)17-9-11-24-27-15-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26(25)16-30(27)35-29(24)13-17/h1-10,12-16H,11H2;1-16H
InChIKeyFFIDPNZFBAQWPH-UHFFFAOYSA-N
XLogP19.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.88
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene with MolForge

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Related Compounds

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beryllium;2-bromodibenzofuran;2-bromodibenzothiophene;9-bromo-7-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]carbazole;2-(4-bromo-2-nitrophenyl)dibenzofuran;2-dibenzofuran-2-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2-nitrobenzene;7,9-dihydrofluoreno[2,3-b][1]benzofuran-9-ide;hydride;triphenylphosphane
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Frequently Asked Questions

What is the IUPAC name of 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The IUPAC name of 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (CID 158014832) is 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.
What is the SMILES notation for 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The canonical SMILES for 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is Brc1ccc2c(c1)Cc1cc3c(cc1-2)sc1cc2c4ccccc4c4ccccc4c2cc13.O=[N+]([O-])c1cc(Br)ccc1-c1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12.
What is the InChIKey of 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The InChIKey is FFIDPNZFBAQWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17BrS.C30H16BrNO2S/c32-19-9-10-20-17(12-19)11-18-13-28-29-14-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)27(26)16-31(29)33-30(28)15-25(18)20;31-18-10-12-19(28(14-18)32(33)34)17-9-11-24-27-15-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26(25)16-30(27)35-29(24)13-17/h1-10,12-16H,11H2;1-16H.
What are the key properties of 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene has a molecular weight of 1035.88 g/mol, XLogP of 19.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-bromo-2-nitrophenyl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;25-bromo-32-thiaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is sourced from PubChem (CID 158014832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).