5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine

About 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine (PubChem CID 169076861) has the molecular formula C95H88BN3 and a molecular weight of 1282.58 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine.

Molecular Properties

Compound Name	5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine
PubChem CID	169076861
Molecular Formula	C95H88BN3
Molecular Weight	1282.58 g/mol
Exact Mass	1281.71
IUPAC Name	5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2C4(c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C95H88BN3/c1-91(2,3)69-41-49-75(50-42-69)97(76-51-43-70(44-52-76)92(4,5)6)79-57-59-85-83(63-79)95(73-35-24-16-25-36-73,74-37-26-17-27-38-74)84-61-68(65-29-18-13-19-30-65)62-88-89(84)96(85)86-60-58-80(98(77-53-45-71(46-54-77)93(7,8)9)78-55-47-72(48-56-78)94(10,11)12)64-87(86)99(88)90-81(66-31-20-14-21-32-66)39-28-40-82(90)67-33-22-15-23-34-67/h13-64H,1-12H3
InChIKey	ZPRUBKWMBOBFIF-UHFFFAOYSA-N
XLogP	23.81
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	12
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.58
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine?

The IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine (CID 169076861) is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine?

The canonical SMILES for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine?

The InChIKey is ZPRUBKWMBOBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H88BN3/c1-91(2,3)69-41-49-75(50-42-69)97(76-51-43-70(44-52-76)92(4,5)6)79-57-59-85-83(63-79)95(73-35-24-16-25-36-73,74-37-26-17-27-38-74)84-61-68(65-29-18-13-19-30-65)62-88-89(84)96(85)86-60-58-80(98(77-53-45-71(46-54-77)93(7,8)9)78-55-47-72(48-56-78)94(10,11)12)64-87(86)99(88)90-81(66-31-20-14-21-32-66)39-28-40-82(90)67-33-22-15-23-34-67/h13-64H,1-12H3.

What are the key properties of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine?

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine has a molecular weight of 1282.58 g/mol, XLogP of 23.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8-(2,6-diphenylphenyl)-11,14,14-triphenyl-8-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-nonaene-5,17-diamine is sourced from PubChem (CID 169076861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).