16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

C55H32N2S — CID 156514732

About 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (PubChem CID 156514732) has the molecular formula C55H32N2S and a molecular weight of 752.94 g/mol. Its IUPAC name is 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
• PubChem CID: 156514732
• Molecular Formula: C55H32N2S
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.23
• IUPAC Name: 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
• SMILES: c1ccc2cc3c(cc2c1)nc1c2sc4c5ccccc5ccc4c2cc(-c2ccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc2)n31
• InChI: InChI=1S/C55H32N2S/c1-2-11-39-31-52-50(30-38(39)10-1)56-55-54-49(47-28-25-36-9-3-4-12-41(36)53(47)58-54)32-51(57(52)55)37-23-21-34(22-24-37)33-17-19-35(20-18-33)40-26-27-46-44-15-6-5-13-42(44)43-14-7-8-16-45(43)48(46)29-40/h1-32H
• InChIKey: JJYBOMHBMOTRIN-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The IUPAC name of 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (CID 156514732) is 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.

What is the SMILES notation for 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The canonical SMILES for 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is c1ccc2cc3c(cc2c1)nc1c2sc4c5ccccc5ccc4c2cc(-c2ccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc2)n31.

What is the InChIKey of 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

The InChIKey is JJYBOMHBMOTRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2S/c1-2-11-39-31-52-50(30-38(39)10-1)56-55-54-49(47-28-25-36-9-3-4-12-41(36)53(47)58-54)32-51(57(52)55)37-23-21-34(22-24-37)33-17-19-35(20-18-33)40-26-27-46-44-15-6-5-13-42(44)43-14-7-8-16-45(43)48(46)29-40/h1-32H.

What are the key properties of 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?

16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene has a molecular weight of 752.94 g/mol, XLogP of 15.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).