4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine

C58H55BN2OS — CID 174265696

About 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine

4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine (PubChem CID 174265696) has the molecular formula C58H55BN2OS and a molecular weight of 838.97 g/mol. Its IUPAC name is 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine.

Molecular Properties

• Compound Name: 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine
• PubChem CID: 174265696
• Molecular Formula: C58H55BN2OS
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.41
• IUPAC Name: 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C(C)(C)C)cc6c5Oc5cc(C)cc3c54)c3c2C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C58H55BN2OS/c1-34-16-22-39(23-17-34)60(40-24-18-35(2)19-25-40)47-28-27-46(51-41-14-12-13-15-43(41)58(10,11)52(47)51)61-45-26-20-38(57(7,8)9)33-44(45)59-53-48(61)30-36(3)31-49(53)62-54-42-32-37(56(4,5)6)21-29-50(42)63-55(54)59/h12-33H,1-11H3
• InChIKey: VGVARFGXZZJPOE-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	14.60
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 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine?

The IUPAC name of 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine (CID 174265696) is 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine.

What is the SMILES notation for 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine?

The canonical SMILES for 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C(C)(C)C)cc6c5Oc5cc(C)cc3c54)c3c2C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine?

The InChIKey is VGVARFGXZZJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55BN2OS/c1-34-16-22-39(23-17-34)60(40-24-18-35(2)19-25-40)47-28-27-46(51-41-14-12-13-15-43(41)58(10,11)52(47)51)61-45-26-20-38(57(7,8)9)33-44(45)59-53-48(61)30-36(3)31-49(53)62-54-42-32-37(56(4,5)6)21-29-50(42)63-55(54)59/h12-33H,1-11H3.

What are the key properties of 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine?

4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine has a molecular weight of 838.97 g/mol, XLogP of 14.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine is sourced from PubChem (CID 174265696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).