9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole

C47H34N2O2 — CID 135159403

IUPAC9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole
SMILESC1=CC2C(C=C1c1ccc3c(c1)c1ccccc1n3-c1ccccc1)OC1=CCCC=C1C21c2ccccc2Oc2cc(-c3ccc[nH]3)ccc21
InChIInChI=1S/C47H34N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(22-25-42(35)49)31-20-23-38-45(28-31)50-43-18-8-5-14-36(43)47(38)37-15-6-9-19-44(37)51-46-29-32(21-24-39(46)47)40-16-10-26-48-40/h1-4,6-7,9-29,38,45,48H,5,8H2
InChIKeyDFJGIGDURPFIDB-UHFFFAOYSA-N
MW658.80 g/mol
LogP11.44
Rot. Bonds3

About 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole

9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole (PubChem CID 135159403) has the molecular formula C47H34N2O2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole
PubChem CID135159403
Molecular FormulaC47H34N2O2
Molecular Weight658.80 g/mol
Exact Mass658.26
IUPAC Name9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole
SMILESC1=CC2C(C=C1c1ccc3c(c1)c1ccccc1n3-c1ccccc1)OC1=CCCC=C1C21c2ccccc2Oc2cc(-c3ccc[nH]3)ccc21
InChIInChI=1S/C47H34N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(22-25-42(35)49)31-20-23-38-45(28-31)50-43-18-8-5-14-36(43)47(38)37-15-6-9-19-44(37)51-46-29-32(21-24-39(46)47)40-16-10-26-48-40/h1-4,6-7,9-29,38,45,48H,5,8H2
InChIKeyDFJGIGDURPFIDB-UHFFFAOYSA-N
XLogP11.44
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole?
The IUPAC name of 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole (CID 135159403) is 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole is C1=CC2C(C=C1c1ccc3c(c1)c1ccccc1n3-c1ccccc1)OC1=CCCC=C1C21c2ccccc2Oc2cc(-c3ccc[nH]3)ccc21.
What is the InChIKey of 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole?
The InChIKey is DFJGIGDURPFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(22-25-42(35)49)31-20-23-38-45(28-31)50-43-18-8-5-14-36(43)47(38)37-15-6-9-19-44(37)51-46-29-32(21-24-39(46)47)40-16-10-26-48-40/h1-4,6-7,9-29,38,45,48H,5,8H2.
What are the key properties of 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole?
9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole has a molecular weight of 658.80 g/mol, XLogP of 11.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[3'-(1H-pyrrol-2-yl)spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-xanthene]-3-yl]carbazole is sourced from PubChem (CID 135159403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).