[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane

C37H26BClO — CID 140722144

IUPAC[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane
SMILESCOc1cc(Cl)ccc1-c1cc2c3ccccc3c(B(c3ccccc3)c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C37H26BClO/c1-40-37-22-27(39)20-21-32(37)33-23-34-30-18-10-11-19-31(30)36(24-35(34)29-17-9-8-16-28(29)33)38(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-24H,1H3
InChIKeyZKCUKRAVOKYUMV-UHFFFAOYSA-N
MW532.88 g/mol
LogP7.99
Rot. Bonds5

About [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane

[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane (PubChem CID 140722144) has the molecular formula C37H26BClO and a molecular weight of 532.88 g/mol. Its IUPAC name is [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane.

Molecular Properties

Compound Name[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane
PubChem CID140722144
Molecular FormulaC37H26BClO
Molecular Weight532.88 g/mol
Exact Mass532.18
IUPAC Name[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane
SMILESCOc1cc(Cl)ccc1-c1cc2c3ccccc3c(B(c3ccccc3)c3ccccc3)cc2c2ccccc12
InChIInChI=1S/C37H26BClO/c1-40-37-22-27(39)20-21-32(37)33-23-34-30-18-10-11-19-31(30)36(24-35(34)29-17-9-8-16-28(29)33)38(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-24H,1H3
InChIKeyZKCUKRAVOKYUMV-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methoxyphenyl)-5-(2-methoxyphenyl)naphthalene
CID 118027696
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
[2-(4-chloro-2-methoxyphenyl)phenyl]-diphenylmethanol
CID 168802937
5-chloro-1-(5-chloro-2-methoxyphenyl)-2,3-dimethoxybenzene
CID 143319889
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]phenol
CID 67255854
5-chloro-2-(4-methoxynaphthalen-1-yl)benzaldehyde
CID 66158473
2-(4-chloro-2-methoxyphenyl)-9-phenylcarbazole
CID 158299157
2-(4-chloro-2-methoxyphenyl)-1H-quinolin-4-one
CID 170408677
2-chloro-1-methoxy-4-(4-methoxynaphthalen-1-yl)naphthalene
CID 165356371
1-(4-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 118805876

Frequently Asked Questions

What is the IUPAC name of [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane?
The IUPAC name of [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane (CID 140722144) is [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane.
What is the SMILES notation for [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane?
The canonical SMILES for [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane is COc1cc(Cl)ccc1-c1cc2c3ccccc3c(B(c3ccccc3)c3ccccc3)cc2c2ccccc12.
What is the InChIKey of [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane?
The InChIKey is ZKCUKRAVOKYUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BClO/c1-40-37-22-27(39)20-21-32(37)33-23-34-30-18-10-11-19-31(30)36(24-35(34)29-17-9-8-16-28(29)33)38(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-24H,1H3.
What are the key properties of [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane?
[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane has a molecular weight of 532.88 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane is sourced from PubChem (CID 140722144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).