9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole

C49H43NO2 — CID 134527387

IUPAC9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole
SMILESC1=CCCC(N2c3c(C4=CCCC5=C4C4(C6=CC=CCC6O5)C5=C(CCC=C5c5ccccc5)OC5C=CC=CC54)cccc3C3C=CC=CC32)=C1
InChIInChI=1S/C49H43NO2/c1-3-16-32(17-4-1)34-21-14-30-44-46(34)49(39-25-8-11-28-42(39)51-44)40-26-9-12-29-43(40)52-45-31-15-22-36(47(45)49)38-24-13-23-37-35-20-7-10-27-41(35)50(48(37)38)33-18-5-2-6-19-33/h1-5,7-13,16-18,20-28,35,39,41-43H,6,14-15,19,29-31H2
InChIKeyIORTUMOABJTJMM-UHFFFAOYSA-N
MW677.89 g/mol
LogP11.29
Rot. Bonds3

About 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole

9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole (PubChem CID 134527387) has the molecular formula C49H43NO2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole
PubChem CID134527387
Molecular FormulaC49H43NO2
Molecular Weight677.89 g/mol
Exact Mass677.33
IUPAC Name9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole
SMILESC1=CCCC(N2c3c(C4=CCCC5=C4C4(C6=CC=CCC6O5)C5=C(CCC=C5c5ccccc5)OC5C=CC=CC54)cccc3C3C=CC=CC32)=C1
InChIInChI=1S/C49H43NO2/c1-3-16-32(17-4-1)34-21-14-30-44-46(34)49(39-25-8-11-28-42(39)51-44)40-26-9-12-29-43(40)52-45-31-15-22-36(47(45)49)38-24-13-23-37-35-20-7-10-27-41(35)50(48(37)38)33-18-5-2-6-19-33/h1-5,7-13,16-18,20-28,35,39,41-43H,6,14-15,19,29-31H2
InChIKeyIORTUMOABJTJMM-UHFFFAOYSA-N
XLogP11.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
CID 144640484
9-dibenzofuran-2-yl-8-[3-(3,5-diphenylphenyl)phenyl]-4a,9a-dihydrocarbazole
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14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
8-[4-dibenzofuran-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 170153049
6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
CID 144661159
9-(3,5-diphenylphenyl)-3-[9-(3,5-diphenylphenyl)-4b,8a-dihydrocarbazol-1-yl]carbazole
CID 118312808
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
CID 118123081
5-[3-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)phenyl]-6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7b,11a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 145265210
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
2-[4-(5a,9a-dihydrodibenzofuran-4-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine;8-[4-[4-(4-naphthalen-1-ylphenyl)-6-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]naphthalen-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 159698272
9-cyclohexa-1,5-dien-1-yl-8-[6-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4a,9a-dihydrocarbazole
CID 139342499

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole (CID 134527387) is 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole is C1=CCCC(N2c3c(C4=CCCC5=C4C4(C6=CC=CCC6O5)C5=C(CCC=C5c5ccccc5)OC5C=CC=CC54)cccc3C3C=CC=CC32)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole?
The InChIKey is IORTUMOABJTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43NO2/c1-3-16-32(17-4-1)34-21-14-30-44-46(34)49(39-25-8-11-28-42(39)51-44)40-26-9-12-29-43(40)52-45-31-15-22-36(47(45)49)38-24-13-23-37-35-20-7-10-27-41(35)50(48(37)38)33-18-5-2-6-19-33/h1-5,7-13,16-18,20-28,35,39,41-43H,6,14-15,19,29-31H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole?
9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole has a molecular weight of 677.89 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-8-(1'-phenylspiro[3,4,5,10a-tetrahydroxanthene-9,9'-3,4,8a,10a-tetrahydroxanthene]-1-yl)-4a,9a-dihydrocarbazole is sourced from PubChem (CID 134527387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).