10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine

C65H71BN4O — CID 164703567

About 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine

10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine (PubChem CID 164703567) has the molecular formula C65H71BN4O and a molecular weight of 935.12 g/mol. Its IUPAC name is 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine.

Molecular Properties

• Compound Name: 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine
• PubChem CID: 164703567
• Molecular Formula: C65H71BN4O
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.57
• IUPAC Name: 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3nc(N(c4ccccc4)c4ccccc4)oc32)cc1
• InChI: InChI=1S/C65H71BN4O/c1-61(2,3)43-28-26-42(27-29-43)51-38-45(63(7,8)9)32-36-53(51)70-56-41-47(65(13,14)15)40-55-57(56)66(58-59(70)71-60(67-58)68(48-22-18-16-19-23-48)49-24-20-17-21-25-49)52-39-46(64(10,11)12)33-37-54(52)69(55)50-34-30-44(31-35-50)62(4,5)6/h16-41H,1-15H3
• InChIKey: MUSKPHDFUABNCJ-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The IUPAC name of 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine (CID 164703567) is 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine.

What is the SMILES notation for 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The canonical SMILES for 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3nc(N(c4ccccc4)c4ccccc4)oc32)cc1.

What is the InChIKey of 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The InChIKey is MUSKPHDFUABNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H71BN4O/c1-61(2,3)43-28-26-42(27-29-43)51-38-45(63(7,8)9)32-36-53(51)70-56-41-47(65(13,14)15)40-55-57(56)66(58-59(70)71-60(67-58)68(48-22-18-16-19-23-48)49-24-20-17-21-25-49)52-39-46(64(10,11)12)33-37-54(52)69(55)50-34-30-44(31-35-50)62(4,5)6/h16-41H,1-15H3.

What are the key properties of 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine has a molecular weight of 935.12 g/mol, XLogP of 16.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine is sourced from PubChem (CID 164703567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).