8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

About 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene

8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (PubChem CID 171728773) has the molecular formula C42H39BN2 and a molecular weight of 582.60 g/mol. Its IUPAC name is 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name	8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
PubChem CID	171728773
Molecular Formula	C42H39BN2
Molecular Weight	582.60 g/mol
Exact Mass	582.32
IUPAC Name	8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
SMILES	CC(C)(C)c1ccc(N2B3c4ccccc4N(c4c(C(C)(C)C)ccc5ccccc45)c4cccc(c43)-c3ccccc32)cc1
InChI	InChI=1S/C42H39BN2/c1-41(2,3)29-23-25-30(26-24-29)45-36-19-11-9-16-32(36)33-17-13-21-38-39(33)43(45)35-18-10-12-20-37(35)44(38)40-31-15-8-7-14-28(31)22-27-34(40)42(4,5)6/h7-27H,1-6H3
InChIKey	HRQMIOUTRJSLGQ-UHFFFAOYSA-N
XLogP	10.14
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	10.14
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-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?

The IUPAC name of 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene (CID 171728773) is 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene.

What is the SMILES notation for 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?

The canonical SMILES for 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is CC(C)(C)c1ccc(N2B3c4ccccc4N(c4c(C(C)(C)C)ccc5ccccc45)c4cccc(c43)-c3ccccc32)cc1.

What is the InChIKey of 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?

The InChIKey is HRQMIOUTRJSLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BN2/c1-41(2,3)29-23-25-30(26-24-29)45-36-19-11-9-16-32(36)33-17-13-21-38-39(33)43(45)35-18-10-12-20-37(35)44(38)40-31-15-8-7-14-28(31)22-27-34(40)42(4,5)6/h7-27H,1-6H3.

What are the key properties of 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene?

8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene has a molecular weight of 582.60 g/mol, XLogP of 10.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 171728773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).