1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]

C33H34N3O+3 — CID 21342145

IUPAC1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]
SMILESCc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)[N+](c2ccccc2)=Cc2cc(C)cc(C)c2[N+]1(C)C
InChIInChI=1S/C33H34N3O/c1-23-17-25(3)31-27(19-23)21-34(29-13-9-7-10-14-29)33(36(31,5)6)35(30-15-11-8-12-16-30)22-28-20-24(2)18-26(4)32(28)37-33/h7-22H,1-6H3/q+3
InChIKeyFMAQCUKFUUKYBY-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.73
Rot. Bonds2

About 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]

1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium] (PubChem CID 21342145) has the molecular formula C33H34N3O+3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium].

Molecular Properties

Compound Name1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]
PubChem CID21342145
Molecular FormulaC33H34N3O+3
Molecular Weight488.66 g/mol
Exact Mass488.27
IUPAC Name1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]
SMILESCc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)[N+](c2ccccc2)=Cc2cc(C)cc(C)c2[N+]1(C)C
InChIInChI=1S/C33H34N3O/c1-23-17-25(3)31-27(19-23)21-34(29-13-9-7-10-14-29)33(36(31,5)6)35(30-15-11-8-12-16-30)22-28-20-24(2)18-26(4)32(28)37-33/h7-22H,1-6H3/q+3
InChIKeyFMAQCUKFUUKYBY-UHFFFAOYSA-N
XLogP6.73
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]?
The IUPAC name of 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium] (CID 21342145) is 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium].
What is the SMILES notation for 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]?
The canonical SMILES for 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium] is Cc1cc(C)c2c(c1)C=[N+](c1ccccc1)C1(O2)[N+](c2ccccc2)=Cc2cc(C)cc(C)c2[N+]1(C)C.
What is the InChIKey of 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]?
The InChIKey is FMAQCUKFUUKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N3O/c1-23-17-25(3)31-27(19-23)21-34(29-13-9-7-10-14-29)33(36(31,5)6)35(30-15-11-8-12-16-30)22-28-20-24(2)18-26(4)32(28)37-33/h7-22H,1-6H3/q+3.
What are the key properties of 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium]?
1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium] has a molecular weight of 488.66 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',6,6',8,8'-hexamethyl-3,3'-diphenylspiro[1,3-benzoxazin-3-ium-2,2'-quinazoline-1,3-diium] is sourced from PubChem (CID 21342145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).