N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine

C65H73BN2O — CID 174265709

About N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine

N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine (PubChem CID 174265709) has the molecular formula C65H73BN2O and a molecular weight of 909.12 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine
• PubChem CID: 174265709
• Molecular Formula: C65H73BN2O
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.58
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cc(C(C)(C)C)cc3c54)c3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C65H73BN2O/c1-60(2,3)40-22-28-45(29-23-40)67(46-30-24-41(25-31-46)61(4,5)6)47-38-50-58(48-20-18-19-21-49(48)65(50,16)17)54(39-47)68-53-32-26-42(62(7,8)9)34-51(53)66-52-35-43(63(10,11)12)27-33-56(52)69-57-37-44(64(13,14)15)36-55(68)59(57)66/h18-39H,1-17H3
• InChIKey: ARSIJDNZDBINDE-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	16.36
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 N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine (CID 174265709) is N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cc(C(C)(C)C)cc3c54)c3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine?

The InChIKey is ARSIJDNZDBINDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN2O/c1-60(2,3)40-22-28-45(29-23-40)67(46-30-24-41(25-31-46)61(4,5)6)47-38-50-58(48-20-18-19-21-49(48)65(50,16)17)54(39-47)68-53-32-26-42(62(7,8)9)34-51(53)66-52-35-43(63(10,11)12)27-33-56(52)69-57-37-44(64(13,14)15)36-55(68)59(57)66/h18-39H,1-17H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine?

N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine has a molecular weight of 909.12 g/mol, XLogP of 16.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(4,11,18-tritert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)fluoren-2-amine is sourced from PubChem (CID 174265709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).