10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine

C31H37B2NO6 — CID 59302117

IUPAC10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
SMILESCOc1ccc(N2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3Oc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1
InChIInChI=1S/C31H37B2NO6/c1-28(2)29(3,4)38-32(37-28)20-10-16-24-26(18-20)36-27-19-21(33-39-30(5,6)31(7,8)40-33)11-17-25(27)34(24)22-12-14-23(35-9)15-13-22/h10-19H,1-9H3
InChIKeySNUPCHHVXVCZEG-UHFFFAOYSA-N
MW541.26 g/mol
LogP5.87
Rot. Bonds4

About 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine

10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine (PubChem CID 59302117) has the molecular formula C31H37B2NO6 and a molecular weight of 541.26 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
PubChem CID59302117
Molecular FormulaC31H37B2NO6
Molecular Weight541.26 g/mol
Exact Mass541.28
IUPAC Name10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
SMILESCOc1ccc(N2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3Oc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1
InChIInChI=1S/C31H37B2NO6/c1-28(2)29(3,4)38-32(37-28)20-10-16-24-26(18-20)36-27-19-21(33-39-30(5,6)31(7,8)40-33)11-17-25(27)34(24)22-12-14-23(35-9)15-13-22/h10-19H,1-9H3
InChIKeySNUPCHHVXVCZEG-UHFFFAOYSA-N
XLogP5.87
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.26
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
2-(6-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131032243
10-(4-methoxyphenyl)-3,7-bis(10-phenylanthracen-9-yl)phenoxazine
CID 59302133
5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 160511798
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
CID 156897210
10-phenyl-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
CID 142293560
2,2',7,7'-tetramethoxy-10,10'-bis(4-methoxyphenyl)-9,9'-spirobi[acridine]
CID 102495613
10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoselenazine
CID 172808799
9,9,10-triphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007072

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine?
The IUPAC name of 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine (CID 59302117) is 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine.
What is the SMILES notation for 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine?
The canonical SMILES for 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine is COc1ccc(N2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3Oc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine?
The InChIKey is SNUPCHHVXVCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37B2NO6/c1-28(2)29(3,4)38-32(37-28)20-10-16-24-26(18-20)36-27-19-21(33-39-30(5,6)31(7,8)40-33)11-17-25(27)34(24)22-12-14-23(35-9)15-13-22/h10-19H,1-9H3.
What are the key properties of 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine?
10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine has a molecular weight of 541.26 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine is sourced from PubChem (CID 59302117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).