N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine

C58H48BNO2 — CID 156677052

About N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine

N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine (PubChem CID 156677052) has the molecular formula C58H48BNO2 and a molecular weight of 801.84 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine
• PubChem CID: 156677052
• Molecular Formula: C58H48BNO2
• Molecular Weight: 801.84 g/mol
• Exact Mass: 801.38
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)Oc2cc(-c5cccc6ccccc56)ccc2B4c2ccc(-c4cccc5ccccc45)cc2O3)cc1
• InChI: InChI=1S/C58H48BNO2/c1-57(2,3)41-23-27-43(28-24-41)60(44-29-25-42(26-30-44)58(4,5)6)45-35-54-56-55(36-45)62-53-34-40(49-20-12-16-38-14-8-10-18-47(38)49)22-32-51(53)59(56)50-31-21-39(33-52(50)61-54)48-19-11-15-37-13-7-9-17-46(37)48/h7-36H,1-6H3
• InChIKey: ZNLRYBHSSVDENN-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	14.12
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)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine (CID 156677052) is N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)Oc2cc(-c5cccc6ccccc56)ccc2B4c2ccc(-c4cccc5ccccc45)cc2O3)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine?

The InChIKey is ZNLRYBHSSVDENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48BNO2/c1-57(2,3)41-23-27-43(28-24-41)60(44-29-25-42(26-30-44)58(4,5)6)45-35-54-56-55(36-45)62-53-34-40(49-20-12-16-38-14-8-10-18-47(38)49)22-32-51(53)59(56)50-31-21-39(33-52(50)61-54)48-19-11-15-37-13-7-9-17-46(37)48/h7-36H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine?

N,N-bis(4-tert-butylphenyl)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine has a molecular weight of 801.84 g/mol, XLogP of 14.12, 5 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)-5,17-dinaphthalen-1-yl-8,14-dioxa-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-11-amine is sourced from PubChem (CID 156677052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).