8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 166005835) has the molecular formula C64H73BN2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	166005835
Molecular Formula	C64H73BN2
Molecular Weight	881.11 g/mol
Exact Mass	880.59
IUPAC Name	8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	Cc1cc(C)c(-c2ccc3c(c2)B2c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5c(C)cc(C)cc5C)cc(c42)N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1
InChI	InChI=1S/C64H73BN2/c1-38-25-40(3)58(41(4)26-38)44-23-24-55-53(29-44)65-52-21-19-20-22-54(52)66(50-34-46(61(7,8)9)32-47(35-50)62(10,11)12)56-30-45(59-42(5)27-39(2)28-43(59)6)31-57(60(56)65)67(55)51-36-48(63(13,14)15)33-49(37-51)64(16,17)18/h19-37H,1-18H3
InChIKey	BNJYDABPKLYQRK-UHFFFAOYSA-N
XLogP	16.14
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 166005835) is 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1cc(C)c(-c2ccc3c(c2)B2c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5c(C)cc(C)cc5C)cc(c42)N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is BNJYDABPKLYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2/c1-38-25-40(3)58(41(4)26-38)44-23-24-55-53(29-44)65-52-21-19-20-22-54(52)66(50-34-46(61(7,8)9)32-47(35-50)62(10,11)12)56-30-45(59-42(5)27-39(2)28-43(59)6)31-57(60(56)65)67(55)51-36-48(63(13,14)15)33-49(37-51)64(16,17)18/h19-37H,1-18H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 881.11 g/mol, XLogP of 16.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-4,11-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 166005835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).