3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine

C45H28N2O4 — CID 118860710

IUPAC3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine
SMILESNC1c2oc3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6cccc7c8c(oc67)C=CNC8)ccc54)cccc3c21
InChIInChI=1S/C45H28N2O4/c46-41-40-29-10-6-8-27(43(29)51-44(40)41)25-16-18-34-39(22-25)49-37-14-4-2-12-32(37)45(34)31-11-1-3-13-36(31)48-38-21-24(15-17-33(38)45)26-7-5-9-28-30-23-47-20-19-35(30)50-42(26)28/h1-22,41,47H,23,46H2
InChIKeyLEIGRRHFNIBHHO-UHFFFAOYSA-N
MW660.73 g/mol
LogP10.54
Rot. Bonds2

About 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine

3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine (PubChem CID 118860710) has the molecular formula C45H28N2O4 and a molecular weight of 660.73 g/mol. Its IUPAC name is 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine.

Molecular Properties

Compound Name3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine
PubChem CID118860710
Molecular FormulaC45H28N2O4
Molecular Weight660.73 g/mol
Exact Mass660.20
IUPAC Name3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine
SMILESNC1c2oc3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6cccc7c8c(oc67)C=CNC8)ccc54)cccc3c21
InChIInChI=1S/C45H28N2O4/c46-41-40-29-10-6-8-27(43(29)51-44(40)41)25-16-18-34-39(22-25)49-37-14-4-2-12-32(37)45(34)31-11-1-3-13-36(31)48-38-21-24(15-17-33(38)45)26-7-5-9-28-30-23-47-20-19-35(30)50-42(26)28/h1-22,41,47H,23,46H2
InChIKeyLEIGRRHFNIBHHO-UHFFFAOYSA-N
XLogP10.54
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine with MolForge

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Related Compounds

3'-[2-(2-dibenzofuran-4-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297795
3'-[2-(2-dibenzofuran-1-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297747
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
3-(7-chlorodibenzofuran-4-yl)-9,9-dimethylxanthene
CID 156735737
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
CID 167178156
3'-(2-isocyanophenyl)spiro[fluorene-9,9'-xanthene]
CID 140947233
11-[3-(9,9-diphenylxanthen-3-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 177299035
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-1,2-dihydropyridine
CID 118860933
9-[3-(2,3-dihydro-1H-[1]benzofuro[3,2-b]pyrrol-8-yl)spiro[4a,9a-dihydroxanthene-9,9'-xanthene]-3'-yl]-1,2,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 135159331
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
3-(2-phenanthren-1-ylphenyl)-9,9-diphenylxanthene
CID 177298046
3'-[3-(8-phenylnaphthalen-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177299104

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine?
The IUPAC name of 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine (CID 118860710) is 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine.
What is the SMILES notation for 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine?
The canonical SMILES for 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine is NC1c2oc3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6cccc7c8c(oc67)C=CNC8)ccc54)cccc3c21.
What is the InChIKey of 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine?
The InChIKey is LEIGRRHFNIBHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O4/c46-41-40-29-10-6-8-27(43(29)51-44(40)41)25-16-18-34-39(22-25)49-37-14-4-2-12-32(37)45(34)31-11-1-3-13-36(31)48-38-21-24(15-17-33(38)45)26-7-5-9-28-30-23-47-20-19-35(30)50-42(26)28/h1-22,41,47H,23,46H2.
What are the key properties of 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine?
3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine has a molecular weight of 660.73 g/mol, XLogP of 10.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydro-[1]benzofuro[3,2-c]pyridin-6-yl)-9,9'-spirobi[xanthene]-3'-yl]-1H-cyclopropa[b][1]benzofuran-1-amine is sourced from PubChem (CID 118860710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).