18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

C38H23NS — CID 134337977

About 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (PubChem CID 134337977) has the molecular formula C38H23NS and a molecular weight of 525.68 g/mol. Its IUPAC name is 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• PubChem CID: 134337977
• Molecular Formula: C38H23NS
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.16
• IUPAC Name: 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5c6ccccc6ccc5c43)cc2)cc1
• InChI: InChI=1S/C38H23NS/c1-2-10-24(11-3-1)25-18-21-27(22-19-25)39-32-16-8-6-14-29(32)36-37(39)31-23-20-26-12-4-5-13-28(26)34(31)35-30-15-7-9-17-33(30)40-38(35)36/h1-23H
• InChIKey: WNSUDPGESDIFSR-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The IUPAC name of 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (CID 134337977) is 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

What is the SMILES notation for 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The canonical SMILES for 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5c6ccccc6ccc5c43)cc2)cc1.

What is the InChIKey of 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The InChIKey is WNSUDPGESDIFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NS/c1-2-10-24(11-3-1)25-18-21-27(22-19-25)39-32-16-8-6-14-29(32)36-37(39)31-23-20-26-12-4-5-13-28(26)34(31)35-30-15-7-9-17-33(30)40-38(35)36/h1-23H.

What are the key properties of 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene has a molecular weight of 525.68 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is sourced from PubChem (CID 134337977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).