(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

C32H30N6OS — CID 98451544

IUPAC(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(C)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(C)cc3)CN1C2=S
InChIInChI=1S/C32H30N6OS/c1-22-8-12-24(13-9-22)36-18-31(16-33)28(26-6-4-5-7-27(26)39-3)32(17-34,19-36)30(40)38-21-37(20-35-29(31)38)25-14-10-23(2)11-15-25/h4-15,28H,18-21H2,1-3H3/t28-,31-,32-/m1/s1
InChIKeyYIPORJLLBMZORN-DOTMXCTOSA-N
MW546.70 g/mol
LogP5.41
Rot. Bonds4

About (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile

(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (PubChem CID 98451544) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.

Molecular Properties

Compound Name(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
PubChem CID98451544
Molecular FormulaC32H30N6OS
Molecular Weight546.70 g/mol
Exact Mass546.22
IUPAC Name(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
SMILESCOc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(C)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(C)cc3)CN1C2=S
InChIInChI=1S/C32H30N6OS/c1-22-8-12-24(13-9-22)36-18-31(16-33)28(26-6-4-5-7-27(26)39-3)32(17-34,19-36)30(40)38-21-37(20-35-29(31)38)25-14-10-23(2)11-15-25/h4-15,28H,18-21H2,1-3H3/t28-,31-,32-/m1/s1
InChIKeyYIPORJLLBMZORN-DOTMXCTOSA-N
XLogP5.41
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,13S)-5,11-bis(4-chlorophenyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98451553
(1R,9R,13R)-13-(2-chlorophenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 124771248
(1S,9R,13S)-13-(2-chlorophenyl)-5,11-bis(4-chlorophenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98368232
(1R,9R,13S)-5,11-bis(furan-2-ylmethyl)-13-(2-methoxyphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 98214086
13-(2-methoxyphenyl)-5,11-dimethyl-8-selanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile
CID 44615743
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007
6-chloro-1-(4-fluorophenyl)-3-(4-methylphenyl)-2,4-dihydro-1,3,5-triazine
CID 141072900
(3R,4S)-3-cyclohexylsulfonyl-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)azetidin-2-one
CID 155937045
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148
(4R)-4-(2-methoxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328046
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The IUPAC name of (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile (CID 98451544) is (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile.
What is the SMILES notation for (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The canonical SMILES for (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(C)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(C)cc3)CN1C2=S.
What is the InChIKey of (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
The InChIKey is YIPORJLLBMZORN-DOTMXCTOSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-22-8-12-24(13-9-22)36-18-31(16-33)28(26-6-4-5-7-27(26)39-3)32(17-34,19-36)30(40)38-21-37(20-35-29(31)38)25-14-10-23(2)11-15-25/h4-15,28H,18-21H2,1-3H3/t28-,31-,32-/m1/s1.
What are the key properties of (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile?
(1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile has a molecular weight of 546.70 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-13-(2-methoxyphenyl)-5,11-bis(4-methylphenyl)-8-sulfanylidene-3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-1,9-dicarbonitrile is sourced from PubChem (CID 98451544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).