7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C30H29FN4S — CID 167231714

IUPAC7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC=C(C)CC1N=C(c2ccc(-c3ccc(C(=C)C)c(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C30H29FN4S/c1-16(2)14-26-29-34-33-20(7)35(29)30-27(18(5)19(6)36-30)28(32-26)22-10-8-21(9-11-22)23-12-13-24(17(3)4)25(31)15-23/h8-13,15,26H,1,3,14H2,2,4-7H3
InChIKeyGUGFRLJJDOAPLP-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.95
Rot. Bonds5

About 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 167231714) has the molecular formula C30H29FN4S and a molecular weight of 496.66 g/mol. Its IUPAC name is 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID167231714
Molecular FormulaC30H29FN4S
Molecular Weight496.66 g/mol
Exact Mass496.21
IUPAC Name7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC=C(C)CC1N=C(c2ccc(-c3ccc(C(=C)C)c(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C30H29FN4S/c1-16(2)14-26-29-34-33-20(7)35(29)30-27(18(5)19(6)36-30)28(32-26)22-10-8-21(9-11-22)23-12-13-24(17(3)4)25(31)15-23/h8-13,15,26H,1,3,14H2,2,4-7H3
InChIKeyGUGFRLJJDOAPLP-UHFFFAOYSA-N
XLogP7.95
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 167231714) is 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is C=C(C)CC1N=C(c2ccc(-c3ccc(C(=C)C)c(F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is GUGFRLJJDOAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4S/c1-16(2)14-26-29-34-33-20(7)35(29)30-27(18(5)19(6)36-30)28(32-26)22-10-8-21(9-11-22)23-12-13-24(17(3)4)25(31)15-23/h8-13,15,26H,1,3,14H2,2,4-7H3.
What are the key properties of 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 496.66 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluoro-4-prop-1-en-2-ylphenyl)phenyl]-4,5,13-trimethyl-9-(2-methylprop-2-enyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 167231714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).