18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene

C46H31BN2S — CID 174014668

About 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene

18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene (PubChem CID 174014668) has the molecular formula C46H31BN2S and a molecular weight of 654.65 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
• PubChem CID: 174014668
• Molecular Formula: C46H31BN2S
• Molecular Weight: 654.65 g/mol
• Exact Mass: 654.23
• IUPAC Name: 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4sc5ccccc5c4c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1ccc3ccccc3c1-2
• InChI: InChI=1S/C46H31BN2S/c1-26-23-34-41-29-12-5-4-11-27(29)19-22-38(41)49(28-20-21-31-30-13-6-8-16-35(30)46(2,3)36(31)25-28)47-37-17-10-15-33-42-32-14-7-9-18-40(32)50-45(42)48(44(33)37)39(24-26)43(34)47/h4-25H,1-3H3
• InChIKey: YZNBMNYJUYLIFR-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene?

The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene (CID 174014668) is 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene.

What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene?

The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene is Cc1cc2c3c(c1)-n1c4sc5ccccc5c4c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1ccc3ccccc3c1-2.

What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene?

The InChIKey is YZNBMNYJUYLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN2S/c1-26-23-34-41-29-12-5-4-11-27(29)19-22-38(41)49(28-20-21-31-30-13-6-8-16-35(30)46(2,3)36(31)25-28)47-37-17-10-15-33-42-32-14-7-9-18-40(32)50-45(42)48(44(33)37)39(24-26)43(34)47/h4-25H,1-3H3.

What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene?

18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene has a molecular weight of 654.65 g/mol, XLogP of 11.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene is sourced from PubChem (CID 174014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).