10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine

C69H62BN5O2 — CID 163814615

About 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine

10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine (PubChem CID 163814615) has the molecular formula C69H62BN5O2 and a molecular weight of 1004.10 g/mol. Its IUPAC name is 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine.

Molecular Properties

• Compound Name: 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine
• PubChem CID: 163814615
• Molecular Formula: C69H62BN5O2
• Molecular Weight: 1004.10 g/mol
• Exact Mass: 1003.50
• IUPAC Name: 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4nc(N(c5ccccc5)c5ccccc5)oc4N(c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C69H62BN5O2/c1-67(2,3)45-30-33-52(34-31-45)74-58-44-54(72(48-22-14-10-15-23-48)49-24-16-11-17-25-49)35-37-57(58)70-63-59(74)41-47(69(7,8)9)42-60(63)75(53-36-39-62-56(43-53)55-40-46(68(4,5)6)32-38-61(55)76-62)65-64(70)71-66(77-65)73(50-26-18-12-19-27-50)51-28-20-13-21-29-51/h10-44H,1-9H3
• InChIKey: WZRAZUJWYUATPG-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 52.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.10
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine?

The IUPAC name of 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine (CID 163814615) is 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine.

What is the SMILES notation for 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine?

The canonical SMILES for 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4nc(N(c5ccccc5)c5ccccc5)oc4N(c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine?

The InChIKey is WZRAZUJWYUATPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62BN5O2/c1-67(2,3)45-30-33-52(34-31-45)74-58-44-54(72(48-22-14-10-15-23-48)49-24-16-11-17-25-49)35-37-57(58)70-63-59(74)41-47(69(7,8)9)42-60(63)75(53-36-39-62-56(43-53)55-40-46(68(4,5)6)32-38-61(55)76-62)65-64(70)71-66(77-65)73(50-26-18-12-19-27-50)51-28-20-13-21-29-51/h10-44H,1-9H3.

What are the key properties of 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine?

10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine has a molecular weight of 1004.10 g/mol, XLogP of 17.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-7-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-4-N,4-N,16-N,16-N-tetraphenyl-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-octaene-4,16-diamine is sourced from PubChem (CID 163814615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).