9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole

C50H51NO2 — CID 135159235

IUPAC9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole
SMILESCC12C=CC=CC1N(C1=CCCC=C1)C1C(C3=CC=CC4OC5CC(C6C=CCCC6)C=CC5C5(c6ccccc6OC6=CC=CCC65)C34)=CC=CC12
InChIInChI=1S/C50H51NO2/c1-49-31-13-12-28-46(49)51(35-18-6-3-7-19-35)48-37(21-14-24-41(48)49)36-20-15-27-44-47(36)50(38-22-8-10-25-42(38)52-43-26-11-9-23-39(43)50)40-30-29-34(32-45(40)53-44)33-16-4-2-5-17-33/h4,6,8-16,18-22,24-31,33-34,39-41,44-48H,2-3,5,7,17,23,32H2,1H3
InChIKeyNLXDBJMXYOTFPD-UHFFFAOYSA-N
MW697.96 g/mol
LogP10.74
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole

9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole (PubChem CID 135159235) has the molecular formula C50H51NO2 and a molecular weight of 697.96 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole
PubChem CID135159235
Molecular FormulaC50H51NO2
Molecular Weight697.96 g/mol
Exact Mass697.39
IUPAC Name9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole
SMILESCC12C=CC=CC1N(C1=CCCC=C1)C1C(C3=CC=CC4OC5CC(C6C=CCCC6)C=CC5C5(c6ccccc6OC6=CC=CCC65)C34)=CC=CC12
InChIInChI=1S/C50H51NO2/c1-49-31-13-12-28-46(49)51(35-18-6-3-7-19-35)48-37(21-14-24-41(48)49)36-20-15-27-44-47(36)50(38-22-8-10-25-42(38)52-43-26-11-9-23-39(43)50)40-30-29-34(32-45(40)53-44)33-16-4-2-5-17-33/h4,6,8-16,18-22,24-31,33-34,39-41,44-48H,2-3,5,7,17,23,32H2,1H3
InChIKeyNLXDBJMXYOTFPD-UHFFFAOYSA-N
XLogP10.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.96
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole (CID 135159235) is 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole is CC12C=CC=CC1N(C1=CCCC=C1)C1C(C3=CC=CC4OC5CC(C6C=CCCC6)C=CC5C5(c6ccccc6OC6=CC=CCC65)C34)=CC=CC12.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole?
The InChIKey is NLXDBJMXYOTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51NO2/c1-49-31-13-12-28-46(49)51(35-18-6-3-7-19-35)48-37(21-14-24-41(48)49)36-20-15-27-44-47(36)50(38-22-8-10-25-42(38)52-43-26-11-9-23-39(43)50)40-30-29-34(32-45(40)53-44)33-16-4-2-5-17-33/h4,6,8-16,18-22,24-31,33-34,39-41,44-48H,2-3,5,7,17,23,32H2,1H3.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole?
9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole has a molecular weight of 697.96 g/mol, XLogP of 10.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-1-(6'-cyclohex-2-en-1-ylspiro[1,9a-dihydroxanthene-9,9'-4a,5,6,8a,9a,10a-hexahydroxanthene]-1'-yl)-4b-methyl-8a,9a-dihydro-4aH-carbazole is sourced from PubChem (CID 135159235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).