2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]

C39H43NO3 — CID 90966202

IUPAC2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]
SMILESCCCCCCOc1ccc2c(c1)Cc1cc(OCCCCCC)ccc1C21OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C39H43NO3/c1-3-5-7-14-24-41-32-20-22-34-30(27-32)26-31-28-33(42-25-15-8-6-4-2)21-23-35(31)39(34)36-18-12-13-19-37(36)40-38(43-39)29-16-10-9-11-17-29/h9-13,16-23,27-28H,3-8,14-15,24-26H2,1-2H3
InChIKeyNAXBSWRACOLBFA-UHFFFAOYSA-N
MW573.78 g/mol
LogP9.91
Rot. Bonds13

About 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]

2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] (PubChem CID 90966202) has the molecular formula C39H43NO3 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene].

Molecular Properties

Compound Name2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]
PubChem CID90966202
Molecular FormulaC39H43NO3
Molecular Weight573.78 g/mol
Exact Mass573.32
IUPAC Name2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]
SMILESCCCCCCOc1ccc2c(c1)Cc1cc(OCCCCCC)ccc1C21OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C39H43NO3/c1-3-5-7-14-24-41-32-20-22-34-30(27-32)26-31-28-33(42-25-15-8-6-4-2)21-23-35(31)39(34)36-18-12-13-19-37(36)40-38(43-39)29-16-10-9-11-17-29/h9-13,16-23,27-28H,3-8,14-15,24-26H2,1-2H3
InChIKeyNAXBSWRACOLBFA-UHFFFAOYSA-N
XLogP9.91
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] 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

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
CID 101242540
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
CID 70303959
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
dimethyl-octoxy-(4-phenylphenoxy)silane
CID 91743735
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734

Frequently Asked Questions

What is the IUPAC name of 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]?
The IUPAC name of 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] (CID 90966202) is 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene].
What is the SMILES notation for 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]?
The canonical SMILES for 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] is CCCCCCOc1ccc2c(c1)Cc1cc(OCCCCCC)ccc1C21OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]?
The InChIKey is NAXBSWRACOLBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO3/c1-3-5-7-14-24-41-32-20-22-34-30(27-32)26-31-28-33(42-25-15-8-6-4-2)21-23-35(31)39(34)36-18-12-13-19-37(36)40-38(43-39)29-16-10-9-11-17-29/h9-13,16-23,27-28H,3-8,14-15,24-26H2,1-2H3.
What are the key properties of 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene]?
2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] has a molecular weight of 573.78 g/mol, XLogP of 9.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dihexoxy-2-phenylspiro[3,1-benzoxazine-4,10'-9H-anthracene] is sourced from PubChem (CID 90966202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).