16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene

C60H36N2S — CID 156514940

About 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene

16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene (PubChem CID 156514940) has the molecular formula C60H36N2S and a molecular weight of 817.03 g/mol. Its IUPAC name is 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
• PubChem CID: 156514940
• Molecular Formula: C60H36N2S
• Molecular Weight: 817.03 g/mol
• Exact Mass: 816.26
• IUPAC Name: 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccc8ccccc8c7sc6c6nc7cc8cc9ccccc9cc8cc7n56)cc4)cccc32)cc1
• InChI: InChI=1S/C60H36N2S/c1-3-17-44(18-4-1)60(45-19-5-2-6-20-45)51-24-12-11-22-49(51)56-46(23-13-25-52(56)60)38-26-28-39(29-27-38)54-36-50-48-31-30-37-14-9-10-21-47(37)57(48)63-58(50)59-61-53-34-42-32-40-15-7-8-16-41(40)33-43(42)35-55(53)62(54)59/h1-36H
• InChIKey: HMYRHPHUPYUJHZ-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.03
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The IUPAC name of 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene (CID 156514940) is 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene.

What is the SMILES notation for 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The canonical SMILES for 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccc8ccccc8c7sc6c6nc7cc8cc9ccccc9cc8cc7n56)cc4)cccc32)cc1.

What is the InChIKey of 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The InChIKey is HMYRHPHUPYUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2S/c1-3-17-44(18-4-1)60(45-19-5-2-6-20-45)51-24-12-11-22-49(51)56-46(23-13-25-52(56)60)38-26-28-39(29-27-38)54-36-50-48-31-30-37-14-9-10-21-47(37)57(48)63-58(50)59-61-53-34-42-32-40-15-7-8-16-41(40)33-43(42)35-55(53)62(54)59/h1-36H.

What are the key properties of 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene has a molecular weight of 817.03 g/mol, XLogP of 16.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene is sourced from PubChem (CID 156514940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).