[2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium

C40H29N2S+ — CID 145313660

About [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium

[2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium (PubChem CID 145313660) has the molecular formula C40H29N2S+ and a molecular weight of 569.75 g/mol. Its IUPAC name is [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium.

Molecular Properties

• Compound Name: [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium
• PubChem CID: 145313660
• Molecular Formula: C40H29N2S+
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.20
• IUPAC Name: [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium
• SMILES: C[S+](C)c1ccccc1C1(c2cccc(-c3ccc(C#N)cc3)c2)c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C40H29N2S/c1-43(2)38-20-8-5-16-34(38)40(30-12-9-11-29(25-30)28-23-21-27(26-41)22-24-28)33-15-4-7-19-37(33)42-36-18-6-3-13-31(36)32-14-10-17-35(40)39(32)42/h3-25H,1-2H3/q+1
• InChIKey: QAWXFAAEDSKFAJ-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium?

The IUPAC name of [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium (CID 145313660) is [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium.

What is the SMILES notation for [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium?

The canonical SMILES for [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium is C[S+](C)c1ccccc1C1(c2cccc(-c3ccc(C#N)cc3)c2)c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium?

The InChIKey is QAWXFAAEDSKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N2S/c1-43(2)38-20-8-5-16-34(38)40(30-12-9-11-29(25-30)28-23-21-27(26-41)22-24-28)33-15-4-7-19-37(33)42-36-18-6-3-13-31(36)32-14-10-17-35(40)39(32)42/h3-25H,1-2H3/q+1.

What are the key properties of [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium?

[2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium has a molecular weight of 569.75 g/mol, XLogP of 9.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium is sourced from PubChem (CID 145313660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).