9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine

C64H44BN3O — CID 174113770

About 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine

9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine (PubChem CID 174113770) has the molecular formula C64H44BN3O and a molecular weight of 881.89 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine.

Molecular Properties

• Compound Name: 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine
• PubChem CID: 174113770
• Molecular Formula: C64H44BN3O
• Molecular Weight: 881.89 g/mol
• Exact Mass: 881.36
• IUPAC Name: 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine
• SMILES: Cc1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccccc5c5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc(c3c54)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C64H44BN3O/c1-39-26-29-43(30-27-39)68-57-33-31-44(66(41-16-6-4-7-17-41)42-18-8-5-9-19-42)35-50(57)52-36-48(40-28-32-54-49(34-40)45-20-10-13-23-53(45)64(54,2)3)61-47-22-11-14-24-56(47)67-58-37-51-46-21-12-15-25-59(46)69-60(51)38-55(58)65(68)62(52)63(61)67/h4-38H,1-3H3
• InChIKey: QKTRECRFWKTSDT-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.89
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine?

The IUPAC name of 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine (CID 174113770) is 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine.

What is the SMILES notation for 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine?

The canonical SMILES for 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine is Cc1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccccc5c5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc(c3c54)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1.

What is the InChIKey of 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine?

The InChIKey is QKTRECRFWKTSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44BN3O/c1-39-26-29-43(30-27-39)68-57-33-31-44(66(41-16-6-4-7-17-41)42-18-8-5-9-19-42)35-50(57)52-36-48(40-28-32-54-49(34-40)45-20-10-13-23-53(45)64(54,2)3)61-47-22-11-14-24-56(47)67-58-37-51-46-21-12-15-25-59(46)69-60(51)38-55(58)65(68)62(52)63(61)67/h4-38H,1-3H3.

What are the key properties of 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine?

9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine has a molecular weight of 881.89 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine is sourced from PubChem (CID 174113770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).