9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole

C49H41NO2 — CID 135159418

IUPAC9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC1=CC(N2c3ccccc3C3CC([C@@H]4C=CC5=C(C4)C4(C6=C(C=CCC6)Oc6ccccc64)c4cccc(-c6ccccc6)c4O5)C=CC32)=CCC1
InChIInChI=1S/C49H41NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-47-29-27-34(31-42(47)49(41)39-20-8-11-24-45(39)51-46-25-12-9-21-40(46)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h1,3-5,7-8,10-20,22-29,33-34,38,44H,2,6,9,21,30-31H2/t33?,34-,38?,44?,49?/m1/s1
InChIKeyDPONVWXMCMSGKD-AHVLMANISA-N
MW675.87 g/mol
LogP11.64
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole

9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole (PubChem CID 135159418) has the molecular formula C49H41NO2 and a molecular weight of 675.87 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole
PubChem CID135159418
Molecular FormulaC49H41NO2
Molecular Weight675.87 g/mol
Exact Mass675.31
IUPAC Name9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC1=CC(N2c3ccccc3C3CC([C@@H]4C=CC5=C(C4)C4(C6=C(C=CCC6)Oc6ccccc64)c4cccc(-c6ccccc6)c4O5)C=CC32)=CCC1
InChIInChI=1S/C49H41NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-47-29-27-34(31-42(47)49(41)39-20-8-11-24-45(39)51-46-25-12-9-21-40(46)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h1,3-5,7-8,10-20,22-29,33-34,38,44H,2,6,9,21,30-31H2/t33?,34-,38?,44?,49?/m1/s1
InChIKeyDPONVWXMCMSGKD-AHVLMANISA-N
XLogP11.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(9-cyclohexa-1,5-dien-1-yl-4a,9a-dihydrocarbazol-3-yl)phenyl]phenyl]-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-3-amine
CID 129311783
2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 130379025
8-(5-cyclohex-2-en-1-ylspiro[1,2-dihydroxanthene-9,9'-xanthene]-3-yl)-9-phenyl-1,2-dihydrocarbazole
CID 135159497
6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 130379799
4-naphthalen-1-yl-6-phenyl-2-(4-spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442616
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
CID 130379250
4-cyclohex-2-en-1-yl-6-phenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylcyclohex-2-en-1-yl)phenyl]pyrimidine
CID 155443255
2,4-diphenyl-6-[4-(2-spiro[1,2-dihydrofluorene-9,9'-3,4-dihydroxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 155442837
4'-(6,7-dihydrodibenzofuran-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 146519639
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole (CID 135159418) is 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole is C1=CC(N2c3ccccc3C3CC([C@@H]4C=CC5=C(C4)C4(C6=C(C=CCC6)Oc6ccccc64)c4cccc(-c6ccccc6)c4O5)C=CC32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole?
The InChIKey is DPONVWXMCMSGKD-AHVLMANISA-N. The full InChI is InChI=1S/C49H41NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-47-29-27-34(31-42(47)49(41)39-20-8-11-24-45(39)51-46-25-12-9-21-40(46)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h1,3-5,7-8,10-20,22-29,33-34,38,44H,2,6,9,21,30-31H2/t33?,34-,38?,44?,49?/m1/s1.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole?
9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole has a molecular weight of 675.87 g/mol, XLogP of 11.64, 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-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 135159418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).