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

C46H34N2O4 — CID 135159331

IUPAC9-[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
SMILESC1=Cc2oc3c(c2C(c2ccc4c(c2)Oc2ccccc2C42c4ccccc4OC4C=C(c5cccc6oc7c(c56)NCC7)C=CC42)C1)CNC=C3
InChIInChI=1S/C46H34N2O4/c1-3-11-36-31(9-1)46(33-17-15-26(23-41(33)50-36)28-7-5-13-38-43(28)30-25-47-21-19-35(30)49-38)32-10-2-4-12-37(32)51-42-24-27(16-18-34(42)46)29-8-6-14-39-44(29)45-40(52-39)20-22-48-45/h1-6,8-19,21,23-24,28,34,42,47-48H,7,20,22,25H2
InChIKeyPCIHSEDTSPDWHL-UHFFFAOYSA-N
MW678.79 g/mol
LogP10.09
Rot. Bonds2

About 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

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 (PubChem CID 135159331) has the molecular formula C46H34N2O4 and a molecular weight of 678.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID135159331
Molecular FormulaC46H34N2O4
Molecular Weight678.79 g/mol
Exact Mass678.25
IUPAC Name9-[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
SMILESC1=Cc2oc3c(c2C(c2ccc4c(c2)Oc2ccccc2C42c4ccccc4OC4C=C(c5cccc6oc7c(c56)NCC7)C=CC42)C1)CNC=C3
InChIInChI=1S/C46H34N2O4/c1-3-11-36-31(9-1)46(33-17-15-26(23-41(33)50-36)28-7-5-13-38-43(28)30-25-47-21-19-35(30)49-38)32-10-2-4-12-37(32)51-42-24-27(16-18-34(42)46)29-8-6-14-39-44(29)45-40(52-39)20-22-48-45/h1-6,8-19,21,23-24,28,34,42,47-48H,7,20,22,25H2
InChIKeyPCIHSEDTSPDWHL-UHFFFAOYSA-N
XLogP10.09
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]
CID 177298129
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 163821376
5-(8'a-methyl-3-phenylspiro[4a,9a-dihydroxanthene-9,9'-8H-xanthene]-2'-yl)-9-cyclohexa-1,5-dien-1-yl-1,2,3,4,5,6-hexahydrocarbazole
CID 135159365
9-(6-benzo[g]phenanthren-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
CID 166801665
2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126622
4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
CID 129263415
9,9-dimethyl-2-[3-(7-phenylbenzo[c]fluoren-7-yl)cyclohexa-1,5-dien-1-yl]xanthene
CID 170023814
2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442756
2-cyclohexa-1,5-dien-1-yl-4-[3-[2'-[2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]-6-(2-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
CID 155443238
2,4-diphenyl-6-(3-spiro[4b,8a-dihydrofluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 174292900
7-(9,9-dimethylxanthen-3-yl)naphtho[1,2-b][1]benzofuran
CID 177298074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2oc3c(c2C(c2ccc4c(c2)Oc2ccccc2C42c4ccccc4OC4C=C(c5cccc6oc7c(c56)NCC7)C=CC42)C1)CNC=C3.
What is the InChIKey of 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?
The InChIKey is PCIHSEDTSPDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O4/c1-3-11-36-31(9-1)46(33-17-15-26(23-41(33)50-36)28-7-5-13-38-43(28)30-25-47-21-19-35(30)49-38)32-10-2-4-12-37(32)51-42-24-27(16-18-34(42)46)29-8-6-14-39-44(29)45-40(52-39)20-22-48-45/h1-6,8-19,21,23-24,28,34,42,47-48H,7,20,22,25H2.
What are the key properties of 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?
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 has a molecular weight of 678.79 g/mol, XLogP of 10.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135159331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).