19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron

C49H30Br2Cl5FeO2 — CID 162102764

IUPAC19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron
SMILESBrc1ccc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.Brc1ccc2oc3ccc(-c4ccccc4-c4ccccc4)cc3c2c1.ClCCl.Cl[Fe](Cl)Cl
InChIInChI=1S/C24H13BrO.C24H15BrO.CH2Cl2.3ClH.Fe/c25-14-9-10-23-21(11-14)22-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)13-24(22)26-23;25-18-11-13-24-22(15-18)21-14-17(10-12-23(21)26-24)20-9-5-4-8-19(20)16-6-2-1-3-7-16;2-1-3;;;;/h1-13H;1-15H;1H2;3*1H;/q;;;;;;+3/p-3
InChIKeyZFCKTUJEXFZMNC-UHFFFAOYSA-K
MW1043.69 g/mol
LogP18.98
Rot. Bonds2

About 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron

19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron (PubChem CID 162102764) has the molecular formula C49H30Br2Cl5FeO2 and a molecular weight of 1043.69 g/mol. Its IUPAC name is 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron.

Molecular Properties

Compound Name19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron
PubChem CID162102764
Molecular FormulaC49H30Br2Cl5FeO2
Molecular Weight1043.69 g/mol
Exact Mass1038.84
IUPAC Name19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron
SMILESBrc1ccc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.Brc1ccc2oc3ccc(-c4ccccc4-c4ccccc4)cc3c2c1.ClCCl.Cl[Fe](Cl)Cl
InChIInChI=1S/C24H13BrO.C24H15BrO.CH2Cl2.3ClH.Fe/c25-14-9-10-23-21(11-14)22-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)13-24(22)26-23;25-18-11-13-24-22(15-18)21-14-17(10-12-23(21)26-24)20-9-5-4-8-19(20)16-6-2-1-3-7-16;2-1-3;;;;/h1-13H;1-15H;1H2;3*1H;/q;;;;;;+3/p-3
InChIKeyZFCKTUJEXFZMNC-UHFFFAOYSA-K
XLogP18.98
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.69
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron with MolForge

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Related Compounds

20-bromo-23-oxahexacyclo[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;3-bromo-7-(2-phenylphenyl)dibenzofuran
CID 160654162
dibenzofuran;2,8-dibromodibenzofuran;dichloromethane;molecular bromine
CID 159889298
7-(4-bromophenyl)-10-phenylnaphtho[2,3-b][1]benzofuran
CID 167303576
2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
19-(10-phenylanthracen-9-yl)-23-oxahexacyclo[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
CID 146460952
2-bromo-8-fluoranthen-3-yldibenzofuran
CID 129100178
2,4-diphenyl-6-[8-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 146407681
9,27-diphenyl-13,17,21,31-tetraoxanonacyclo[18.14.0.03,18.04,16.06,14.07,12.022,34.024,32.025,30]tetratriaconta-1(20),2,4(16),5,7(12),8,10,14,18,22,24(32),25(30),26,28,33-pentadecaene
CID 58004021
2-[2-(2-chlorophenyl)phenyl]-6-phenyldibenzofuran
CID 177177846
CID 158272222
CID 158272222
2-(8-bromodibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147340530
10-[2-(8-phenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858651

Frequently Asked Questions

What is the IUPAC name of 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron?
The IUPAC name of 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron (CID 162102764) is 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron.
What is the SMILES notation for 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron?
The canonical SMILES for 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron is Brc1ccc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.Brc1ccc2oc3ccc(-c4ccccc4-c4ccccc4)cc3c2c1.ClCCl.Cl[Fe](Cl)Cl.
What is the InChIKey of 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron?
The InChIKey is ZFCKTUJEXFZMNC-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H13BrO.C24H15BrO.CH2Cl2.3ClH.Fe/c25-14-9-10-23-21(11-14)22-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)13-24(22)26-23;25-18-11-13-24-22(15-18)21-14-17(10-12-23(21)26-24)20-9-5-4-8-19(20)16-6-2-1-3-7-16;2-1-3;;;;/h1-13H;1-15H;1H2;3*1H;/q;;;;;;+3/p-3.
What are the key properties of 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron?
19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron has a molecular weight of 1043.69 g/mol, XLogP of 18.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-23-oxahexacyclo[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;2-bromo-8-(2-phenylphenyl)dibenzofuran;dichloromethane;trichloroiron is sourced from PubChem (CID 162102764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).