5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine

C45H27NS2 — CID 167363960

About 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine

5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine (PubChem CID 167363960) has the molecular formula C45H27NS2 and a molecular weight of 645.85 g/mol. Its IUPAC name is 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine.

Molecular Properties

• Compound Name: 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine
• PubChem CID: 167363960
• Molecular Formula: C45H27NS2
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.16
• IUPAC Name: 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6cc7c(cc6c5)sc5c6cc8ccccc8cc6sc75)cn4)cc3)cc2)cc1
• InChI: InChI=1S/C45H27NS2/c1-2-6-28(7-3-1)29-10-12-30(13-11-29)31-14-16-32(17-15-31)41-21-20-37(27-46-41)35-18-19-36-24-40-43(26-38(36)22-35)48-44-39-23-33-8-4-5-9-34(33)25-42(39)47-45(40)44/h1-27H
• InChIKey: WUYHENAOEGNPGA-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine?

The IUPAC name of 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine (CID 167363960) is 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine.

What is the SMILES notation for 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine?

The canonical SMILES for 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6cc7c(cc6c5)sc5c6cc8ccccc8cc6sc75)cn4)cc3)cc2)cc1.

What is the InChIKey of 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine?

The InChIKey is WUYHENAOEGNPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS2/c1-2-6-28(7-3-1)29-10-12-30(13-11-29)31-14-16-32(17-15-31)41-21-20-37(27-46-41)35-18-19-36-24-40-43(26-38(36)22-35)48-44-39-23-33-8-4-5-9-34(33)25-42(39)47-45(40)44/h1-27H.

What are the key properties of 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine?

5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine has a molecular weight of 645.85 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine is sourced from PubChem (CID 167363960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).