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

C49H47NS2 — CID 139539714

IUPAC9-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
SMILESC1=CCCC(n2c3c(c4c2CC(c2ccc5c(c2)C2(C6=CCCCC6SC6C=CCCC62)C2=C(CC(c6ccccc6)C=C2)S5)C=C4)C=CCC3)=C1
InChIInChI=1S/C49H47NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-5,7,11,13-15,17,19,21,23-29,34-35,39,45-46H,6,8-10,12,16,18,20,22,30-31H2
InChIKeyDDLVIGDZQGDTON-UHFFFAOYSA-N
MW714.06 g/mol
LogP12.89
Rot. Bonds3

About 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

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 (PubChem CID 139539714) has the molecular formula C49H47NS2 and a molecular weight of 714.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID139539714
Molecular FormulaC49H47NS2
Molecular Weight714.06 g/mol
Exact Mass713.31
IUPAC Name9-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
SMILESC1=CCCC(n2c3c(c4c2CC(c2ccc5c(c2)C2(C6=CCCCC6SC6C=CCCC62)C2=C(CC(c6ccccc6)C=C2)S5)C=C4)C=CCC3)=C1
InChIInChI=1S/C49H47NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-5,7,11,13-15,17,19,21,23-29,34-35,39,45-46H,6,8-10,12,16,18,20,22,30-31H2
InChIKeyDDLVIGDZQGDTON-UHFFFAOYSA-N
XLogP12.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.06
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-3-[9-[4-(6,7-dihydrodibenzothiophen-4-yl)-6,7,8,8a-tetrahydroquinazolin-2-yl]-5-methyl-3,4,5,6,7,8-hexahydrocarbazol-3-yl]carbazole
CID 163548212
9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole
CID 169036980
9-(2,4-diphenyl-2,3-dihydropyridin-6-yl)-3-[9-[5-[2-[3-[2-phenyl-4-[3-[9-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2,7,8-tetrahydrocarbazol-2-yl]carbazol-9-yl]-1,2,3,6-tetrahydropyridin-6-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 138613957
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenyl-3,4,5,6-tetrahydrocarbazol-3-yl)phenyl]-1,2-dihydropyridin-6-amine
CID 174366882
8-[3-(1-cyclohexa-1,3-dien-1-ylbenzimidazol-2-yl)-1-iodocyclohexa-2,4-dien-1-yl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17-nonaene
CID 129306891
3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole
CID 169037156
15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene
CID 163631036
N-(4-phenylphenyl)-N-[3-[3-(9-phenyl-3,4,7,8-tetrahydrocarbazol-3-yl)phenyl]phenyl]spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
CID 129301277
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-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
15,23-di(cyclohexa-1,3-dien-1-yl)-3-(3-cyclohexa-1,5-dien-1-yl-5-phenylcyclohexa-1,3-dien-1-yl)-3,15,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,8,14(22),16,18,20-octaene
CID 118203652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(n2c3c(c4c2CC(c2ccc5c(c2)C2(C6=CCCCC6SC6C=CCCC62)C2=C(CC(c6ccccc6)C=C2)S5)C=C4)C=CCC3)=C1.
What is the InChIKey of 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?
The InChIKey is DDLVIGDZQGDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-5,7,11,13-15,17,19,21,23-29,34-35,39,45-46H,6,8-10,12,16,18,20,22,30-31H2.
What are the key properties of 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?
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 has a molecular weight of 714.06 g/mol, XLogP of 12.89, 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-2-(6'-phenylspiro[1,2,4a,5,6,7,9a,10a-octahydrothioxanthene-9,9'-5,6-dihydrothioxanthene]-2'-yl)-1,2,7,8-tetrahydrocarbazole is sourced from PubChem (CID 139539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).