3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

C59H34N2S2 — CID 156515234

About 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (PubChem CID 156515234) has the molecular formula C59H34N2S2 and a molecular weight of 835.07 g/mol. Its IUPAC name is 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• PubChem CID: 156515234
• Molecular Formula: C59H34N2S2
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.22
• IUPAC Name: 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc2cc3c(ccc4c3nc3c5sc6ccccc6c5cc(-c5ccc(-c6ccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc67)cc5)n43)cc2c1
• InChI: InChI=1S/C59H34N2S2/c1-2-11-40-33-50-41(32-39(40)10-1)28-31-52-56(50)60-59-58-51(48-15-6-8-19-55(48)63-58)34-53(61(52)59)38-26-24-36(25-27-38)43-30-29-42(45-12-3-4-13-46(43)45)35-20-22-37(23-21-35)44-16-9-17-49-47-14-5-7-18-54(47)62-57(44)49/h1-34H
• InChIKey: KJYKPOKUOJUKMA-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 17.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The IUPAC name of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (CID 156515234) is 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is c1ccc2cc3c(ccc4c3nc3c5sc6ccccc6c5cc(-c5ccc(-c6ccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc67)cc5)n43)cc2c1.

What is the InChIKey of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The InChIKey is KJYKPOKUOJUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N2S2/c1-2-11-40-33-50-41(32-39(40)10-1)28-31-52-56(50)60-59-58-51(48-15-6-8-19-55(48)63-58)34-53(61(52)59)38-26-24-36(25-27-38)43-30-29-42(45-12-3-4-13-46(43)45)35-20-22-37(23-21-35)44-16-9-17-49-47-14-5-7-18-54(47)62-57(44)49/h1-34H.

What are the key properties of 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene has a molecular weight of 835.07 g/mol, XLogP of 17.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 156515234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).