16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

C50H32N2S — CID 156514827

About 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 156514827) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• PubChem CID: 156514827
• Molecular Formula: C50H32N2S
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.23
• IUPAC Name: 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc5c(sc6ccc7ccccc7c65)c5nc6c7cc8ccccc8cc7ccc6n45)cc3)ccc21
• InChI: InChI=1S/C50H32N2S/c1-50(2)41-14-8-7-13-37(41)39-27-34(19-22-42(39)50)29-15-17-31(18-16-29)44-28-40-46-36-12-6-5-9-30(36)21-24-45(46)53-48(40)49-51-47-38-26-33-11-4-3-10-32(33)25-35(38)20-23-43(47)52(44)49/h3-28H,1-2H3
• InChIKey: NKBTWORXIFFCNA-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	13.96
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-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The IUPAC name of 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (CID 156514827) is 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.

What is the SMILES notation for 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The canonical SMILES for 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc5c(sc6ccc7ccccc7c65)c5nc6c7cc8ccccc8cc7ccc6n45)cc3)ccc21.

What is the InChIKey of 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The InChIKey is NKBTWORXIFFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-50(2)41-14-8-7-13-37(41)39-27-34(19-22-42(39)50)29-15-17-31(18-16-29)44-28-40-46-36-12-6-5-9-30(36)21-24-45(46)53-48(40)49-51-47-38-26-33-11-4-3-10-32(33)25-35(38)20-23-43(47)52(44)49/h3-28H,1-2H3.

What are the key properties of 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene has a molecular weight of 692.89 g/mol, XLogP of 13.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 156514827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).