18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene

C51H33BN2S — CID 174127511

About 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene

18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene (PubChem CID 174127511) has the molecular formula C51H33BN2S and a molecular weight of 716.72 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
• PubChem CID: 174127511
• Molecular Formula: C51H33BN2S
• Molecular Weight: 716.72 g/mol
• Exact Mass: 716.25
• IUPAC Name: 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6sc7ccccc7c6c6cccc4c65)-c4cc5ccccc5cc43)cc21
• InChI: InChI=1S/C51H33BN2S/c1-51(2)41-20-10-8-17-35(41)36-24-23-34(29-42(36)51)54-44-27-32-16-7-6-15-31(32)25-39(44)40-26-33(30-13-4-3-5-14-30)28-45-48(40)52(54)43-21-12-19-38-47-37-18-9-11-22-46(37)55-50(47)53(45)49(38)43/h3-29H,1-2H3
• InChIKey: ZZEPXUZJNNEQQD-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.72
LogP ≤ 5	12.36
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-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene (CID 174127511) is 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene.

What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene is CC1(C)c2ccccc2-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6sc7ccccc7c6c6cccc4c65)-c4cc5ccccc5cc43)cc21.

What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

The InChIKey is ZZEPXUZJNNEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN2S/c1-51(2)41-20-10-8-17-35(41)36-24-23-34(29-42(36)51)54-44-27-32-16-7-6-15-31(32)25-39(44)40-26-33(30-13-4-3-5-14-30)28-45-48(40)52(54)43-21-12-19-38-47-37-18-9-11-22-46(37)55-50(47)53(45)49(38)43/h3-29H,1-2H3.

What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene?

18-(9,9-dimethylfluoren-2-yl)-31-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene has a molecular weight of 716.72 g/mol, XLogP of 12.36, 2 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-phenyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.021,26.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19,21,23,25,27,29(33),30-pentadecaene is sourced from PubChem (CID 174127511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).