methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium

C45H36NS+ — CID 145313701

About methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium

methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium (PubChem CID 145313701) has the molecular formula C45H36NS+ and a molecular weight of 622.86 g/mol. Its IUPAC name is methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium.

Molecular Properties

• Compound Name: methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium
• PubChem CID: 145313701
• Molecular Formula: C45H36NS+
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.26
• IUPAC Name: methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium
• SMILES: C[SH+]c1ccccc1C1(c2cc(-c3cccc4ccccc34)ccc2C(C)C)c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C45H35NS/c1-29(2)32-27-26-31(34-18-12-15-30-14-4-5-16-33(30)34)28-40(32)45(38-21-8-11-25-43(38)47-3)37-20-7-10-24-42(37)46-41-23-9-6-17-35(41)36-19-13-22-39(45)44(36)46/h4-29H,1-3H3/p+1
• InChIKey: JUYYSACFQLJQKV-UHFFFAOYSA-O
• XLogP: 11.23
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium?

The IUPAC name of methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium (CID 145313701) is methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium.

What is the SMILES notation for methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium?

The canonical SMILES for methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium is C[SH+]c1ccccc1C1(c2cc(-c3cccc4ccccc34)ccc2C(C)C)c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium?

The InChIKey is JUYYSACFQLJQKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H35NS/c1-29(2)32-27-26-31(34-18-12-15-30-14-4-5-16-33(30)34)28-40(32)45(38-21-8-11-25-43(38)47-3)37-20-7-10-24-42(37)46-41-23-9-6-17-35(41)36-19-13-22-39(45)44(36)46/h4-29H,1-3H3/p+1.

What are the key properties of methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium?

methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium has a molecular weight of 622.86 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-[13-(5-naphthalen-1-yl-2-propan-2-ylphenyl)-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]sulfanium is sourced from PubChem (CID 145313701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).