10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine

C31H18Cl6N2O — CID 160605107

IUPAC10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine
SMILESCc1cc(Cl)c(C(c2c(Cl)cncc2Cl)c2c(Cl)cc(N3c4ccccc4Oc4ccccc43)cc2Cl)c(Cl)c1
InChIInChI=1S/C31H18Cl6N2O/c1-16-10-18(32)28(19(33)11-16)31(30-22(36)14-38-15-23(30)37)29-20(34)12-17(13-21(29)35)39-24-6-2-4-8-26(24)40-27-9-5-3-7-25(27)39/h2-15,31H,1H3
InChIKeyUUFCLGLVEBXUKO-UHFFFAOYSA-N
MW647.22 g/mol
LogP12.07
Rot. Bonds4

About 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine

10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine (PubChem CID 160605107) has the molecular formula C31H18Cl6N2O and a molecular weight of 647.22 g/mol. Its IUPAC name is 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine
PubChem CID160605107
Molecular FormulaC31H18Cl6N2O
Molecular Weight647.22 g/mol
Exact Mass643.96
IUPAC Name10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine
SMILESCc1cc(Cl)c(C(c2c(Cl)cncc2Cl)c2c(Cl)cc(N3c4ccccc4Oc4ccccc43)cc2Cl)c(Cl)c1
InChIInChI=1S/C31H18Cl6N2O/c1-16-10-18(32)28(19(33)11-16)31(30-22(36)14-38-15-23(30)37)29-20(34)12-17(13-21(29)35)39-24-6-2-4-8-26(24)40-27-9-5-3-7-25(27)39/h2-15,31H,1H3
InChIKeyUUFCLGLVEBXUKO-UHFFFAOYSA-N
XLogP12.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine?
The IUPAC name of 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine (CID 160605107) is 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine is Cc1cc(Cl)c(C(c2c(Cl)cncc2Cl)c2c(Cl)cc(N3c4ccccc4Oc4ccccc43)cc2Cl)c(Cl)c1.
What is the InChIKey of 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine?
The InChIKey is UUFCLGLVEBXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl6N2O/c1-16-10-18(32)28(19(33)11-16)31(30-22(36)14-38-15-23(30)37)29-20(34)12-17(13-21(29)35)39-24-6-2-4-8-26(24)40-27-9-5-3-7-25(27)39/h2-15,31H,1H3.
What are the key properties of 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine?
10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine has a molecular weight of 647.22 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-dichloro-4-[(2,6-dichloro-4-methylphenyl)-(3,5-dichloro-4-pyridinyl)methyl]phenyl]phenoxazine is sourced from PubChem (CID 160605107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).