N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine

About N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine

N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine (PubChem CID 174265834) has the molecular formula C58H59BN2O2 and a molecular weight of 826.93 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine.

Molecular Properties

Compound Name	N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine
PubChem CID	174265834
Molecular Formula	C58H59BN2O2
Molecular Weight	826.93 g/mol
Exact Mass	826.47
IUPAC Name	N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-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)ccc5Oc5cccc3c54)c3oc4ccccc4c3c2)cc1
InChI	InChI=1S/C58H59BN2O2/c1-55(2,3)36-20-26-40(27-21-36)60(41-28-22-37(23-29-41)56(4,5)6)42-34-44-43-16-13-14-18-50(43)63-54(44)49(35-42)61-47-30-24-38(57(7,8)9)32-45(47)59-46-33-39(58(10,11)12)25-31-51(46)62-52-19-15-17-48(61)53(52)59/h13-35H,1-12H3
InChIKey	YIOCGZBDFZFJRF-UHFFFAOYSA-N
XLogP	14.65
TPSA	28.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	14.65
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,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine (CID 174265834) is N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-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)ccc5Oc5cccc3c54)c3oc4ccccc4c3c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine?

The InChIKey is YIOCGZBDFZFJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2O2/c1-55(2,3)36-20-26-40(27-21-36)60(41-28-22-37(23-29-41)56(4,5)6)42-34-44-43-16-13-14-18-50(43)63-54(44)49(35-42)61-47-30-24-38(57(7,8)9)32-45(47)59-46-33-39(58(10,11)12)25-31-51(46)62-52-19-15-17-48(61)53(52)59/h13-35H,1-12H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine?

N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine has a molecular weight of 826.93 g/mol, XLogP of 14.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-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)dibenzofuran-2-amine is sourced from PubChem (CID 174265834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).