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

C49H45NS2 — CID 139539669

IUPAC9-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
SMILESC1=CC2SC3=C(C=C(C4CC=CCC4)CC3)C3(c4ccccc4Sc4ccc(C5CC=Cc6c5c5c(n6C6=CCCC=C6)C=CCC5)cc43)C2C=C1
InChIInChI=1S/C49H45NS2/c1-3-14-32(15-4-1)33-26-28-46-40(30-33)49(38-20-8-11-24-44(38)51-46)39-21-9-12-25-45(39)52-47-29-27-34(31-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h1,3,5,8-13,16-17,20-25,27,29-32,36,38,44H,2,4,6-7,14-15,18-19,26,28H2
InChIKeyMMXZLKKYYSJTQX-UHFFFAOYSA-N
MW712.04 g/mol
LogP13.13
Rot. Bonds3

About 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

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 (PubChem CID 139539669) has the molecular formula C49H45NS2 and a molecular weight of 712.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID139539669
Molecular FormulaC49H45NS2
Molecular Weight712.04 g/mol
Exact Mass711.30
IUPAC Name9-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
SMILESC1=CC2SC3=C(C=C(C4CC=CCC4)CC3)C3(c4ccccc4Sc4ccc(C5CC=Cc6c5c5c(n6C6=CCCC=C6)C=CCC5)cc43)C2C=C1
InChIInChI=1S/C49H45NS2/c1-3-14-32(15-4-1)33-26-28-46-40(30-33)49(38-20-8-11-24-44(38)51-46)39-21-9-12-25-45(39)52-47-29-27-34(31-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h1,3,5,8-13,16-17,20-25,27,29-32,36,38,44H,2,4,6-7,14-15,18-19,26,28H2
InChIKeyMMXZLKKYYSJTQX-UHFFFAOYSA-N
XLogP13.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.04
LogP ≤ 513.13
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

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-cyclohexa-1,5-dien-1-yl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118861029
4-N-(9-cyclohexa-1,5-dien-1-yl-5,6-dihydrocarbazol-3-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143216545
5-[6-(9-cyclohexa-1,5-dien-1-yl-3,4,5,6-tetrahydrocarbazol-3-yl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 147988073
9-cyclohexa-1,3-dien-1-yl-2-(6'-phenylspiro[1,2,4a,5,6,7,9a,10a-octahydrothioxanthene-9,9'-5,6-dihydrothioxanthene]-2'-yl)-1,2,7,8-tetrahydrocarbazole
CID 139539714
9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine
CID 170003301
4-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-2-[3-[5-(9-phenyl-3,4,5,6-tetrahydrocarbazol-4-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-2H-benzo[h]quinazolin-1-ide
CID 163916284
2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]-5-(10-phenylspiro[4a,9a-dihydroacridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-(4-spiro[4a,9a-dihydrothioxanthene-9,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-(1,3-benzoxazol-2-yl)-5-(9,9-dimethyl-7-spiro[fluorene-9,9'-thioxanthene]-3-ylfluoren-2-yl)phenyl]-1,3-benzoxazole;2-[3-(1,3-benzoxazol-2-yl)-5-[4-(10-phenylspiro[4a,9a-dihydroacridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164975912
N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline
CID 163625511
6-[9-(7-cyclohexa-2,4-dien-1-yl-9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-9-phenyl-3,4-dihydrocarbazole;ethane
CID 144579160
9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole
CID 135159419
1-cyclohexa-1,5-dien-1-yl-2-[(1Z,3Z)-penta-1,3-dienyl]indole
CID 145348844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2SC3=C(C=C(C4CC=CCC4)CC3)C3(c4ccccc4Sc4ccc(C5CC=Cc6c5c5c(n6C6=CCCC=C6)C=CCC5)cc43)C2C=C1.
What is the InChIKey of 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?
The InChIKey is MMXZLKKYYSJTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45NS2/c1-3-14-32(15-4-1)33-26-28-46-40(30-33)49(38-20-8-11-24-44(38)51-46)39-21-9-12-25-45(39)52-47-29-27-34(31-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h1,3,5,8-13,16-17,20-25,27,29-32,36,38,44H,2,4,6-7,14-15,18-19,26,28H2.
What are the key properties of 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?
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 has a molecular weight of 712.04 g/mol, XLogP of 13.13, 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-4-(2-cyclohex-3-en-1-ylspiro[3,4,8a,10a-tetrahydrothioxanthene-9,9'-thioxanthene]-2'-yl)-3,4,5,6-tetrahydrocarbazole is sourced from PubChem (CID 139539669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).