9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole

C47H44N2O2 — CID 135159388

IUPAC9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole
SMILESC1=CC2OC3C=C(c4ccc[nH]4)C=CC3C3(C4CCCC=C4OC4CCCCC43)C2C=C1c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C47H44N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(21-24-42(35)49)31-22-25-45-39(28-31)47(38-23-20-32(29-46(38)51-45)40-16-10-26-48-40)36-14-5-8-18-43(36)50-44-19-9-6-15-37(44)47/h1-4,7,10-13,16-18,20-29,36-39,44-46,48H,5-6,8-9,14-15,19H2
InChIKeyUTVUKXOUJQBSBM-UHFFFAOYSA-N
MW668.88 g/mol
LogP10.98
Rot. Bonds3

About 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole

9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole (PubChem CID 135159388) has the molecular formula C47H44N2O2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole
PubChem CID135159388
Molecular FormulaC47H44N2O2
Molecular Weight668.88 g/mol
Exact Mass668.34
IUPAC Name9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole
SMILESC1=CC2OC3C=C(c4ccc[nH]4)C=CC3C3(C4CCCC=C4OC4CCCCC43)C2C=C1c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C47H44N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(21-24-42(35)49)31-22-25-45-39(28-31)47(38-23-20-32(29-46(38)51-45)40-16-10-26-48-40)36-14-5-8-18-43(36)50-44-19-9-6-15-37(44)47/h1-4,7,10-13,16-18,20-29,36-39,44-46,48H,5-6,8-9,14-15,19H2
InChIKeyUTVUKXOUJQBSBM-UHFFFAOYSA-N
XLogP10.98
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole?
The IUPAC name of 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole (CID 135159388) is 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole is C1=CC2OC3C=C(c4ccc[nH]4)C=CC3C3(C4CCCC=C4OC4CCCCC43)C2C=C1c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole?
The InChIKey is UTVUKXOUJQBSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O2/c1-2-11-33(12-3-1)49-41-17-7-4-13-34(41)35-27-30(21-24-42(35)49)31-22-25-45-39(28-31)47(38-23-20-32(29-46(38)51-45)40-16-10-26-48-40)36-14-5-8-18-43(36)50-44-19-9-6-15-37(44)47/h1-4,7,10-13,16-18,20-29,36-39,44-46,48H,5-6,8-9,14-15,19H2.
What are the key properties of 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole?
9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole has a molecular weight of 668.88 g/mol, XLogP of 10.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[6'-(1H-pyrrol-2-yl)spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydroxanthene-9,9'-4a,8a,9a,10a-tetrahydroxanthene]-2'-yl]carbazole is sourced from PubChem (CID 135159388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).