N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine

About N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine (PubChem CID 168754037) has the molecular formula C57H53BN2O2 and a molecular weight of 808.88 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine.

Molecular Properties

Compound Name	N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine
PubChem CID	168754037
Molecular Formula	C57H53BN2O2
Molecular Weight	808.88 g/mol
Exact Mass	808.42
IUPAC Name	N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine
SMILES	Cc1cc2c3c(c1)Oc1c4c(n(-c5cccc6ccccc56)c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)cc1O2)CCCC4
InChI	InChI=1S/C57H53BN2O2/c1-36-32-51-53-52(33-36)62-54-44-21-13-14-22-48(44)60(47-23-15-19-37-18-11-12-20-43(37)47)55(54)58(53)46-30-29-42(35-50(46)61-51)59(41-27-24-39(25-28-41)56(2,3)4)49-31-26-40(57(5,6)7)34-45(49)38-16-9-8-10-17-38/h8-12,15-20,23-35H,13-14,21-22H2,1-7H3
InChIKey	NATCZXWXQXOKQN-UHFFFAOYSA-N
XLogP	13.28
TPSA	26.63 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine (CID 168754037) is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine is Cc1cc2c3c(c1)Oc1c4c(n(-c5cccc6ccccc56)c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3-c3ccccc3)cc1O2)CCCC4.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine?

The InChIKey is NATCZXWXQXOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53BN2O2/c1-36-32-51-53-52(33-36)62-54-44-21-13-14-22-48(44)60(47-23-15-19-37-18-11-12-20-43(37)47)55(54)58(53)46-30-29-42(35-50(46)61-51)59(41-27-24-39(25-28-41)56(2,3)4)49-31-26-40(57(5,6)7)34-45(49)38-16-9-8-10-17-38/h8-12,15-20,23-35H,13-14,21-22H2,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine?

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine has a molecular weight of 808.88 g/mol, XLogP of 13.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-naphthalen-1-yl-8,14-dioxa-22-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)-octaen-5-amine is sourced from PubChem (CID 168754037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).