2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine

C43H27NOS — CID 129254830

IUPAC2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine
SMILESc1ccc(-c2cc(-c3cccc4c5c(sc34)Oc3c(-c4ccccc4)cccc3-c3ccccc3-5)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H27NOS/c1-4-14-28(15-5-1)32-22-12-24-36-34-20-10-11-21-35(34)40-37-25-13-23-33(42(37)46-43(40)45-41(32)36)31-26-38(29-16-6-2-7-17-29)44-39(27-31)30-18-8-3-9-19-30/h1-27H
InChIKeyDAPIQFUWNIXQFZ-UHFFFAOYSA-N
MW605.76 g/mol
LogP12.40
Rot. Bonds4

About 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine

2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine (PubChem CID 129254830) has the molecular formula C43H27NOS and a molecular weight of 605.76 g/mol. Its IUPAC name is 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine.

Molecular Properties

Compound Name2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine
PubChem CID129254830
Molecular FormulaC43H27NOS
Molecular Weight605.76 g/mol
Exact Mass605.18
IUPAC Name2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine
SMILESc1ccc(-c2cc(-c3cccc4c5c(sc34)Oc3c(-c4ccccc4)cccc3-c3ccccc3-5)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H27NOS/c1-4-14-28(15-5-1)32-22-12-24-36-34-20-10-11-21-35(34)40-37-25-13-23-33(42(37)46-43(40)45-41(32)36)31-26-38(29-16-6-2-7-17-29)44-39(27-31)30-18-8-3-9-19-30/h1-27H
InChIKeyDAPIQFUWNIXQFZ-UHFFFAOYSA-N
XLogP12.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine?
The IUPAC name of 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine (CID 129254830) is 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine.
What is the SMILES notation for 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine?
The canonical SMILES for 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine is c1ccc(-c2cc(-c3cccc4c5c(sc34)Oc3c(-c4ccccc4)cccc3-c3ccccc3-5)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine?
The InChIKey is DAPIQFUWNIXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NOS/c1-4-14-28(15-5-1)32-22-12-24-36-34-20-10-11-21-35(34)40-37-25-13-23-33(42(37)46-43(40)45-41(32)36)31-26-38(29-16-6-2-7-17-29)44-39(27-31)30-18-8-3-9-19-30/h1-27H.
What are the key properties of 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine?
2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine has a molecular weight of 605.76 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-(12-phenyl-14-oxa-16-thiapentacyclo[13.7.0.02,7.08,13.017,22]docosa-1(15),2,4,6,8,10,12,17(22),18,20-decaen-18-yl)pyridine is sourced from PubChem (CID 129254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).