6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane

C70H50BCl3I2O4 — CID 158421519

IUPAC6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane
SMILESCI.CI.Clc1ccc2c(c1)c1ccccc1c1oc(-c3ccccc3)c(-c3ccccc3)c21.Clc1cccc(-c2ccc3c(c2)c2ccccc2c2oc(-c4ccccc4)c(-c4ccccc4)c32)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C34H21ClO.C28H17ClO.C6H6BClO2.2CH3I/c35-26-15-9-14-24(20-26)25-18-19-28-30(21-25)27-16-7-8-17-29(27)34-32(28)31(22-10-3-1-4-11-22)33(36-34)23-12-5-2-6-13-23;29-20-15-16-22-24(17-20)21-13-7-8-14-23(21)28-26(22)25(18-9-3-1-4-10-18)27(30-28)19-11-5-2-6-12-19;8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-21H;1-17H;1-4,9-10H;2*1H3
InChIKeyHANWGXVURPHQKC-UHFFFAOYSA-N
MW1326.14 g/mol
LogP21.24
Rot. Bonds6

About 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane

6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane (PubChem CID 158421519) has the molecular formula C70H50BCl3I2O4 and a molecular weight of 1326.14 g/mol. Its IUPAC name is 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane.

Molecular Properties

Compound Name6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane
PubChem CID158421519
Molecular FormulaC70H50BCl3I2O4
Molecular Weight1326.14 g/mol
Exact Mass1324.10
IUPAC Name6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane
SMILESCI.CI.Clc1ccc2c(c1)c1ccccc1c1oc(-c3ccccc3)c(-c3ccccc3)c21.Clc1cccc(-c2ccc3c(c2)c2ccccc2c2oc(-c4ccccc4)c(-c4ccccc4)c32)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C34H21ClO.C28H17ClO.C6H6BClO2.2CH3I/c35-26-15-9-14-24(20-26)25-18-19-28-30(21-25)27-16-7-8-17-29(27)34-32(28)31(22-10-3-1-4-11-22)33(36-34)23-12-5-2-6-13-23;29-20-15-16-22-24(17-20)21-13-7-8-14-23(21)28-26(22)25(18-9-3-1-4-10-18)27(30-28)19-11-5-2-6-12-19;8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-21H;1-17H;1-4,9-10H;2*1H3
InChIKeyHANWGXVURPHQKC-UHFFFAOYSA-N
XLogP21.24
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.14
LogP ≤ 521.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-2,3-diphenylphenanthro[9,10-b]furan
CID 155105838
4-(2,3-diphenylphenanthro[9,10-b]furan-6-yl)-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 155105536
6-chloro-2-iodo-3-phenylphenanthro[9,10-b]furan
CID 155105827
N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 155105491
N,N-bis(4-naphthalen-2-ylphenyl)-2,3-diphenylphenanthro[10,9-b]furan-9-amine
CID 155105546
N,N-bis(4-naphthalen-2-ylphenyl)-2,3-diphenylphenanthro[9,10-b]furan-6-amine
CID 155105509
4-phenyl-N-(4-phenylphenyl)-N-[4-(2,3,5-triphenylphenanthro[10,9-b]furan-10-yl)phenyl]aniline
CID 155105429
N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 155105495
4-(2,3-diphenylphenanthro[10,9-b]furan-9-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 155105896
N,3,5-triphenyl-N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]aniline
CID 155105445
2,4-diphenyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-1-(4-phenylphenyl)benzo[e][1]benzofuran
CID 58340427
N-[4-(2,3-diphenylphenanthro[10,9-b]furan-10-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 155105614

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane?
The IUPAC name of 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane (CID 158421519) is 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane.
What is the SMILES notation for 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane?
The canonical SMILES for 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane is CI.CI.Clc1ccc2c(c1)c1ccccc1c1oc(-c3ccccc3)c(-c3ccccc3)c21.Clc1cccc(-c2ccc3c(c2)c2ccccc2c2oc(-c4ccccc4)c(-c4ccccc4)c32)c1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane?
The InChIKey is HANWGXVURPHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21ClO.C28H17ClO.C6H6BClO2.2CH3I/c35-26-15-9-14-24(20-26)25-18-19-28-30(21-25)27-16-7-8-17-29(27)34-32(28)31(22-10-3-1-4-11-22)33(36-34)23-12-5-2-6-13-23;29-20-15-16-22-24(17-20)21-13-7-8-14-23(21)28-26(22)25(18-9-3-1-4-10-18)27(30-28)19-11-5-2-6-12-19;8-6-3-1-2-5(4-6)7(9)10;2*1-2/h1-21H;1-17H;1-4,9-10H;2*1H3.
What are the key properties of 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane?
6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane has a molecular weight of 1326.14 g/mol, XLogP of 21.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-diphenylphenanthro[9,10-b]furan;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)-2,3-diphenylphenanthro[9,10-b]furan;iodomethane is sourced from PubChem (CID 158421519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).