2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine

C31H25NS3 — CID 134878257

IUPAC2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine
SMILESC=CCC1(Sc2ccccn2)Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1
InChIInChI=1S/C31H25NS3/c1-4-16-31(33-26-15-9-10-17-32-26)34-29-20(2)18-22-11-5-7-13-24(22)27(29)28-25-14-8-6-12-23(25)19-21(3)30(28)35-31/h4-15,17-19H,1,16H2,2-3H3
InChIKeyNQBSNQIRSFDQOM-UHFFFAOYSA-N
MW507.75 g/mol
LogP9.89
Rot. Bonds4

About 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine

2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine (PubChem CID 134878257) has the molecular formula C31H25NS3 and a molecular weight of 507.75 g/mol. Its IUPAC name is 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine
PubChem CID134878257
Molecular FormulaC31H25NS3
Molecular Weight507.75 g/mol
Exact Mass507.11
IUPAC Name2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine
SMILESC=CCC1(Sc2ccccn2)Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1
InChIInChI=1S/C31H25NS3/c1-4-16-31(33-26-15-9-10-17-32-26)34-29-20(2)18-22-11-5-7-13-24(22)27(29)28-25-14-8-6-12-23(25)19-21(3)30(28)35-31/h4-15,17-19H,1,16H2,2-3H3
InChIKeyNQBSNQIRSFDQOM-UHFFFAOYSA-N
XLogP9.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.75
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine?
The IUPAC name of 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine (CID 134878257) is 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine.
What is the SMILES notation for 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine?
The canonical SMILES for 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine is C=CCC1(Sc2ccccn2)Sc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)S1.
What is the InChIKey of 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine?
The InChIKey is NQBSNQIRSFDQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NS3/c1-4-16-31(33-26-15-9-10-17-32-26)34-29-20(2)18-22-11-5-7-13-24(22)27(29)28-25-14-8-6-12-23(25)19-21(3)30(28)35-31/h4-15,17-19H,1,16H2,2-3H3.
What are the key properties of 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine?
2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine has a molecular weight of 507.75 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10,16-dimethyl-13-prop-2-enyl-12,14-dithiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)sulfanyl]pyridine is sourced from PubChem (CID 134878257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).