3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene

C56H34N2S — CID 156514861

About 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene

3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene (PubChem CID 156514861) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
• PubChem CID: 156514861
• Molecular Formula: C56H34N2S
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.24
• IUPAC Name: 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7cc8cc9ccccc9cc8cc7n56)cc4)cccc32)cc1
• InChI: InChI=1S/C56H34N2S/c1-3-16-41(17-4-1)56(42-18-5-2-6-19-42)47-23-11-9-21-45(47)53-43(22-13-24-48(53)56)35-26-28-36(29-27-35)50-34-46-44-20-10-12-25-52(44)59-54(46)55-57-49-32-39-30-37-14-7-8-15-38(37)31-40(39)33-51(49)58(50)55/h1-34H
• InChIKey: BVHWQNMLURMZPC-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	14.86
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 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The IUPAC name of 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene (CID 156514861) is 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene.

What is the SMILES notation for 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The canonical SMILES for 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7cc8cc9ccccc9cc8cc7n56)cc4)cccc32)cc1.

What is the InChIKey of 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

The InChIKey is BVHWQNMLURMZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-3-16-41(17-4-1)56(42-18-5-2-6-19-42)47-23-11-9-21-45(47)53-43(22-13-24-48(53)56)35-26-28-36(29-27-35)50-34-46-44-20-10-12-25-52(44)59-54(46)55-57-49-32-39-30-37-14-7-8-15-38(37)31-40(39)33-51(49)58(50)55/h1-34H.

What are the key properties of 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene?

3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene has a molecular weight of 766.97 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).