2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

C40H26N2O2S2 — CID 138500721

IUPAC2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C40H26N2O2S2/c1-40(2)32-19-25(42(23-10-4-3-5-11-23)24-16-17-35-30(18-24)27-12-8-9-15-34(27)46-35)22-41-36(32)39-33(40)21-26(45-39)20-31-37(43)28-13-6-7-14-29(28)38(31)44/h3-22H,1-2H3
InChIKeySDZAHPBWZIPCNR-UHFFFAOYSA-N
MW630.79 g/mol
LogP10.75
Rot. Bonds4

About 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (PubChem CID 138500721) has the molecular formula C40H26N2O2S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
PubChem CID138500721
Molecular FormulaC40H26N2O2S2
Molecular Weight630.79 g/mol
Exact Mass630.14
IUPAC Name2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C40H26N2O2S2/c1-40(2)32-19-25(42(23-10-4-3-5-11-23)24-16-17-35-30(18-24)27-12-8-9-15-34(27)46-35)22-41-36(32)39-33(40)21-26(45-39)20-31-37(43)28-13-6-7-14-29(28)38(31)44/h3-22H,1-2H3
InChIKeySDZAHPBWZIPCNR-UHFFFAOYSA-N
XLogP10.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500693
5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
CID 138500776
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 158321263
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
4-N-dibenzothiophen-2-yl-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 138667358
2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 166749792
2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 145410974
5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138500656
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 138528055
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (CID 138500721) is 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The InChIKey is SDZAHPBWZIPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O2S2/c1-40(2)32-19-25(42(23-10-4-3-5-11-23)24-16-17-35-30(18-24)27-12-8-9-15-34(27)46-35)22-41-36(32)39-33(40)21-26(45-39)20-31-37(43)28-13-6-7-14-29(28)38(31)44/h3-22H,1-2H3.
What are the key properties of 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione has a molecular weight of 630.79 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).