10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine

C39H31N3O3S — CID 134237321

IUPAC10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine
SMILESCc1nc(S(=O)(=O)c2ccccc2)ccc1N1c2ccccc2C(C)(C)c2cc(N3c4ccccc4Oc4ccccc43)ccc21
InChIInChI=1S/C39H31N3O3S/c1-26-31(23-24-38(40-26)46(43,44)28-13-5-4-6-14-28)42-32-16-8-7-15-29(32)39(2,3)30-25-27(21-22-33(30)42)41-34-17-9-11-19-36(34)45-37-20-12-10-18-35(37)41/h4-25H,1-3H3
InChIKeyHKVCWQHWJRNBOT-UHFFFAOYSA-N
MW621.76 g/mol
LogP9.91
Rot. Bonds4

About 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine

10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine (PubChem CID 134237321) has the molecular formula C39H31N3O3S and a molecular weight of 621.76 g/mol. Its IUPAC name is 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine.

Molecular Properties

Compound Name10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine
PubChem CID134237321
Molecular FormulaC39H31N3O3S
Molecular Weight621.76 g/mol
Exact Mass621.21
IUPAC Name10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine
SMILESCc1nc(S(=O)(=O)c2ccccc2)ccc1N1c2ccccc2C(C)(C)c2cc(N3c4ccccc4Oc4ccccc43)ccc21
InChIInChI=1S/C39H31N3O3S/c1-26-31(23-24-38(40-26)46(43,44)28-13-5-4-6-14-28)42-32-16-8-7-15-29(32)39(2,3)30-25-27(21-22-33(30)42)41-34-17-9-11-19-36(34)45-37-20-12-10-18-35(37)41/h4-25H,1-3H3
InChIKeyHKVCWQHWJRNBOT-UHFFFAOYSA-N
XLogP9.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine?
The IUPAC name of 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine (CID 134237321) is 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine.
What is the SMILES notation for 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine?
The canonical SMILES for 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine is Cc1nc(S(=O)(=O)c2ccccc2)ccc1N1c2ccccc2C(C)(C)c2cc(N3c4ccccc4Oc4ccccc43)ccc21.
What is the InChIKey of 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine?
The InChIKey is HKVCWQHWJRNBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O3S/c1-26-31(23-24-38(40-26)46(43,44)28-13-5-4-6-14-28)42-32-16-8-7-15-29(32)39(2,3)30-25-27(21-22-33(30)42)41-34-17-9-11-19-36(34)45-37-20-12-10-18-35(37)41/h4-25H,1-3H3.
What are the key properties of 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine?
10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine has a molecular weight of 621.76 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridin-2-yl]phenoxazine is sourced from PubChem (CID 134237321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).