3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione

C40H31N3O2S — CID 177145058

IUPAC3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione
SMILESCC1(C)C(=O)N(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3c(n2)sc2ccc4ccccc4c23)C(=O)C1(C)C
InChIInChI=1S/C40H31N3O2S/c1-39(2)36(44)43(37(45)40(39,3)4)38-41-34(33-32-30-16-9-8-13-27(30)21-22-31(32)46-35(33)42-38)29-15-10-14-28(23-29)26-19-17-25(18-20-26)24-11-6-5-7-12-24/h5-23H,1-4H3
InChIKeyNUCHXKCKXYAEPA-UHFFFAOYSA-N
MW617.77 g/mol
LogP9.92
Rot. Bonds4

About 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione

3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione (PubChem CID 177145058) has the molecular formula C40H31N3O2S and a molecular weight of 617.77 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione
PubChem CID177145058
Molecular FormulaC40H31N3O2S
Molecular Weight617.77 g/mol
Exact Mass617.21
IUPAC Name3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione
SMILESCC1(C)C(=O)N(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3c(n2)sc2ccc4ccccc4c23)C(=O)C1(C)C
InChIInChI=1S/C40H31N3O2S/c1-39(2)36(44)43(37(45)40(39,3)4)38-41-34(33-32-30-16-9-8-13-27(30)21-22-31(32)46-35(33)42-38)29-15-10-14-28(23-29)26-19-17-25(18-20-26)24-11-6-5-7-12-24/h5-23H,1-4H3
InChIKeyNUCHXKCKXYAEPA-UHFFFAOYSA-N
XLogP9.92
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

16-phenyl-14-(3-phenylphenyl)-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 129129165
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 148626682
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione
CID 177144966
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129225018
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535672
3,3,4,4-tetramethyl-1-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]pyrrolidine-2,5-dione
CID 177144951
1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline
CID 118529117

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione (CID 177145058) is 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione is CC1(C)C(=O)N(c2nc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c3c(n2)sc2ccc4ccccc4c23)C(=O)C1(C)C.
What is the InChIKey of 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione?
The InChIKey is NUCHXKCKXYAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O2S/c1-39(2)36(44)43(37(45)40(39,3)4)38-41-34(33-32-30-16-9-8-13-27(30)21-22-31(32)46-35(33)42-38)29-15-10-14-28(23-29)26-19-17-25(18-20-26)24-11-6-5-7-12-24/h5-23H,1-4H3.
What are the key properties of 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione?
3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione has a molecular weight of 617.77 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-1-[16-[3-(4-phenylphenyl)phenyl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 177145058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).