3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]

C40H42N2O2+2 — CID 21135377

IUPAC3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]
SMILESCc1cc(C)c2c(c1)C[N+](C)(c1ccccc1)C1(O2)Oc2c(cc(C)cc2-c2ccccc2)C[N+]1(C)c1c(C)cccc1C
InChIInChI=1S/C40H42N2O2/c1-27-21-31(5)38-33(22-27)25-41(6,35-19-12-9-13-20-35)40(43-38)42(7,37-29(3)15-14-16-30(37)4)26-34-23-28(2)24-36(39(34)44-40)32-17-10-8-11-18-32/h8-24H,25-26H2,1-7H3/q+2
InChIKeyVRLLQDGXGCDBTE-UHFFFAOYSA-N
MW582.79 g/mol
LogP9.27
Rot. Bonds3

About 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]

3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium] (PubChem CID 21135377) has the molecular formula C40H42N2O2+2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium].

Molecular Properties

Compound Name3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]
PubChem CID21135377
Molecular FormulaC40H42N2O2+2
Molecular Weight582.79 g/mol
Exact Mass582.32
IUPAC Name3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]
SMILESCc1cc(C)c2c(c1)C[N+](C)(c1ccccc1)C1(O2)Oc2c(cc(C)cc2-c2ccccc2)C[N+]1(C)c1c(C)cccc1C
InChIInChI=1S/C40H42N2O2/c1-27-21-31(5)38-33(22-27)25-41(6,35-19-12-9-13-20-35)40(43-38)42(7,37-29(3)15-14-16-30(37)4)26-34-23-28(2)24-36(39(34)44-40)32-17-10-8-11-18-32/h8-24H,25-26H2,1-7H3/q+2
InChIKeyVRLLQDGXGCDBTE-UHFFFAOYSA-N
XLogP9.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]?
The IUPAC name of 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium] (CID 21135377) is 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium].
What is the SMILES notation for 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]?
The canonical SMILES for 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium] is Cc1cc(C)c2c(c1)C[N+](C)(c1ccccc1)C1(O2)Oc2c(cc(C)cc2-c2ccccc2)C[N+]1(C)c1c(C)cccc1C.
What is the InChIKey of 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]?
The InChIKey is VRLLQDGXGCDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1-27-21-31(5)38-33(22-27)25-41(6,35-19-12-9-13-20-35)40(43-38)42(7,37-29(3)15-14-16-30(37)4)26-34-23-28(2)24-36(39(34)44-40)32-17-10-8-11-18-32/h8-24H,25-26H2,1-7H3/q+2.
What are the key properties of 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium]?
3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium] has a molecular weight of 582.79 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,6-dimethylphenyl)-3,3',6,6',8-pentamethyl-3,8'-diphenyl-2,2'-spirobi[4H-1,3-benzoxazin-3-ium] is sourced from PubChem (CID 21135377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).