N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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

C86H86BN3 — CID 167359818

About N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 167359818) has the molecular formula C86H86BN3 and a molecular weight of 1172.47 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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: 167359818
• Molecular Formula: C86H86BN3
• Molecular Weight: 1172.47 g/mol
• Exact Mass: 1171.69
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N(c2ccc(C(C)(C)c5ccccc5)cc2)c2ccc(C(C)(C)c5ccccc5)cc2B4c2cc(C(C)(C)c4ccccc4)ccc2N3c2ccc(C(C)(C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C86H86BN3/c1-81(2,3)65-37-27-39-71(53-65)88(72-40-28-38-66(54-72)82(4,5)6)73-57-78-80-79(58-73)90(70-49-43-64(44-50-70)84(9,10)60-31-21-16-22-32-60)77-52-46-68(86(13,14)62-35-25-18-26-36-62)56-75(77)87(80)74-55-67(85(11,12)61-33-23-17-24-34-61)45-51-76(74)89(78)69-47-41-63(42-48-69)83(7,8)59-29-19-15-20-30-59/h15-58H,1-14H3
• InChIKey: VWHXNWDYMPGTGM-UHFFFAOYSA-N
• XLogP: 21.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.47
LogP ≤ 5	21.14
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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 167359818) is N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N(c2ccc(C(C)(C)c5ccccc5)cc2)c2ccc(C(C)(C)c5ccccc5)cc2B4c2cc(C(C)(C)c4ccccc4)ccc2N3c2ccc(C(C)(C)c3ccccc3)cc2)c1.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 VWHXNWDYMPGTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H86BN3/c1-81(2,3)65-37-27-39-71(53-65)88(72-40-28-38-66(54-72)82(4,5)6)73-57-78-80-79(58-73)90(70-49-43-64(44-50-70)84(9,10)60-31-21-16-22-32-60)77-52-46-68(86(13,14)62-35-25-18-26-36-62)56-75(77)87(80)74-55-67(85(11,12)61-33-23-17-24-34-61)45-51-76(74)89(78)69-47-41-63(42-48-69)83(7,8)59-29-19-15-20-30-59/h15-58H,1-14H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 1172.47 g/mol, XLogP of 21.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-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 167359818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).