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

C50H45NO2 — CID 135159365

IUPAC5-(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
SMILESCC12CC=CC=C1Oc1ccc(C3CC=Cc4c3c3c(n4C4=CCCC=C4)CCCC3)cc1C21c2ccccc2OC2C=C(c3ccccc3)C=CC21
InChIInChI=1S/C50H45NO2/c1-49-30-13-12-25-47(49)53-45-29-27-35(37-20-14-23-43-48(37)38-19-8-10-22-42(38)51(43)36-17-6-3-7-18-36)31-41(45)50(49)39-21-9-11-24-44(39)52-46-32-34(26-28-40(46)50)33-15-4-2-5-16-33/h2,4-6,9,11-18,21,23-29,31-32,37,40,46H,3,7-8,10,19-20,22,30H2,1H3
InChIKeyBIHRGDDTFHUSSQ-UHFFFAOYSA-N
MW691.92 g/mol
LogP11.67
Rot. Bonds3

About 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

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 (PubChem CID 135159365) has the molecular formula C50H45NO2 and a molecular weight of 691.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID135159365
Molecular FormulaC50H45NO2
Molecular Weight691.92 g/mol
Exact Mass691.35
IUPAC Name5-(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
SMILESCC12CC=CC=C1Oc1ccc(C3CC=Cc4c3c3c(n4C4=CCCC=C4)CCCC3)cc1C21c2ccccc2OC2C=C(c3ccccc3)C=CC21
InChIInChI=1S/C50H45NO2/c1-49-30-13-12-25-47(49)53-45-29-27-35(37-20-14-23-43-48(37)38-19-8-10-22-42(38)51(43)36-17-6-3-7-18-36)31-41(45)50(49)39-21-9-11-24-44(39)52-46-32-34(26-28-40(46)50)33-15-4-2-5-16-33/h2,4-6,9,11-18,21,23-29,31-32,37,40,46H,3,7-8,10,19-20,22,30H2,1H3
InChIKeyBIHRGDDTFHUSSQ-UHFFFAOYSA-N
XLogP11.67
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.92
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(8'a-methylspiro[4a,9a-dihydrofluorene-9,9'-8H-xanthene]-2'-yl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130379050
9-cyclohexa-1,5-dien-1-yl-4-(2-cyclohex-3-en-1-ylspiro[3,4,8a,10a-tetrahydrothioxanthene-9,9'-thioxanthene]-2'-yl)-3,4,5,6-tetrahydrocarbazole
CID 139539669
3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole
CID 135159160
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
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
14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene
CID 174244687
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[3-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 134194351
4-cyclohexa-1,5-dien-1-yl-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-10,10-dimethyl-N-[4-(9-phenylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-5,9a-dihydro-4bH-benzo[a]azulen-7-amine
CID 138723851
5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 135159144
N-[4-(4a,9b-dihydrodibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,8'-indeno[1,2-a]oxanthrene]-4'-amine
CID 138582682
2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-[6-methyl-3-[8-(8-phenyl-1,2-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-1,3,5-triazine
CID 166744328
5-cyclohexa-1,5-dien-1-yl-12-[4-cyclohexa-1,3-dien-1-yl-2-[4-[3-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-4-methyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170271450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CC=CC=C1Oc1ccc(C3CC=Cc4c3c3c(n4C4=CCCC=C4)CCCC3)cc1C21c2ccccc2OC2C=C(c3ccccc3)C=CC21.
What is the InChIKey of 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?
The InChIKey is BIHRGDDTFHUSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NO2/c1-49-30-13-12-25-47(49)53-45-29-27-35(37-20-14-23-43-48(37)38-19-8-10-22-42(38)51(43)36-17-6-3-7-18-36)31-41(45)50(49)39-21-9-11-24-44(39)52-46-32-34(26-28-40(46)50)33-15-4-2-5-16-33/h2,4-6,9,11-18,21,23-29,31-32,37,40,46H,3,7-8,10,19-20,22,30H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 691.92 g/mol, XLogP of 11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135159365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).