15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C₅₃H₃₂N₂S — CID 156514963

About 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 156514963) has the molecular formula C₅₃H₃₂N₂S and a molecular weight of 728.92 g/mol. Its IUPAC name is 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 156514963
• Molecular Formula: C₅₃H₃₂N₂S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.23
• IUPAC Name: 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c7ccc8ccccc8c7sc6c6nc7c8ccccc8ccc7n56)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C53H32N2S/c1-2-10-33(11-3-1)34-18-20-37(21-19-34)40-29-30-41(45-17-9-8-16-44(40)45)38-22-24-39(25-23-38)49-32-47-46-28-26-36-13-5-7-15-43(36)51(46)56-52(47)53-54-50-42-14-6-4-12-35(42)27-31-48(50)55(49)53/h1-32H
• InChIKey: YTCDPLSMOUWRBM-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 156514963) is 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c7ccc8ccccc8c7sc6c6nc7c8ccccc8ccc7n56)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The InChIKey is YTCDPLSMOUWRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-2-10-33(11-3-1)34-18-20-37(21-19-34)40-29-30-41(45-17-9-8-16-44(40)45)38-22-24-39(25-23-38)49-32-47-46-28-26-36-13-5-7-15-43(36)51(46)56-52(47)53-54-50-42-14-6-4-12-35(42)27-31-48(50)55(49)53/h1-32H.

What are the key properties of 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 728.92 g/mol, XLogP of 14.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 156514963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156514963 — identifiers, structure, computed properties (public domain)

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