10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine

C43H41NO3 — CID 135159490

IUPAC10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine
SMILESC1=CC2OC3CC(c4ccccc4)C=CC3C3(C4=CCCC=C4OC4CC(N5C6=C(CCC=C6)Oc6ccccc65)C=CC43)C2C=C1
InChIInChI=1S/C43H41NO3/c1-2-12-28(13-3-1)29-22-24-33-41(26-29)45-37-18-8-4-14-31(37)43(33)32-15-5-9-19-38(32)46-42-27-30(23-25-34(42)43)44-35-16-6-10-20-39(35)47-40-21-11-7-17-36(40)44/h1-4,6-8,10,12-20,22-25,29-31,33-34,37,41-42H,5,9,11,21,26-27H2
InChIKeyFTVYMTJRWLYOPU-UHFFFAOYSA-N
MW619.81 g/mol
LogP9.25
Rot. Bonds2

About 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine

10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine (PubChem CID 135159490) has the molecular formula C43H41NO3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine.

Molecular Properties

Compound Name10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine
PubChem CID135159490
Molecular FormulaC43H41NO3
Molecular Weight619.81 g/mol
Exact Mass619.31
IUPAC Name10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine
SMILESC1=CC2OC3CC(c4ccccc4)C=CC3C3(C4=CCCC=C4OC4CC(N5C6=C(CCC=C6)Oc6ccccc65)C=CC43)C2C=C1
InChIInChI=1S/C43H41NO3/c1-2-12-28(13-3-1)29-22-24-33-41(26-29)45-37-18-8-4-14-31(37)43(33)32-15-5-9-19-38(32)46-42-27-30(23-25-34(42)43)44-35-16-6-10-20-39(35)47-40-21-11-7-17-36(40)44/h1-4,6-8,10,12-20,22-25,29-31,33-34,37,41-42H,5,9,11,21,26-27H2
InChIKeyFTVYMTJRWLYOPU-UHFFFAOYSA-N
XLogP9.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine?
The IUPAC name of 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine (CID 135159490) is 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine.
What is the SMILES notation for 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine?
The canonical SMILES for 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine is C1=CC2OC3CC(c4ccccc4)C=CC3C3(C4=CCCC=C4OC4CC(N5C6=C(CCC=C6)Oc6ccccc65)C=CC43)C2C=C1.
What is the InChIKey of 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine?
The InChIKey is FTVYMTJRWLYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41NO3/c1-2-12-28(13-3-1)29-22-24-33-41(26-29)45-37-18-8-4-14-31(37)43(33)32-15-5-9-19-38(32)46-42-27-30(23-25-34(42)43)44-35-16-6-10-20-39(35)47-40-21-11-7-17-36(40)44/h1-4,6-8,10,12-20,22-25,29-31,33-34,37,41-42H,5,9,11,21,26-27H2.
What are the key properties of 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine?
10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine has a molecular weight of 619.81 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3'-phenylspiro[3,4,4a,6,7,9a-hexahydroxanthene-9,9'-3,4,4a,8a,9a,10a-hexahydroxanthene]-3-yl)-3,4-dihydrophenoxazine is sourced from PubChem (CID 135159490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).