13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

About 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 168759524) has the molecular formula C49H57BN2 and a molecular weight of 684.82 g/mol. Its IUPAC name is 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

Compound Name	13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
PubChem CID	168759524
Molecular Formula	C49H57BN2
Molecular Weight	684.82 g/mol
Exact Mass	684.46
IUPAC Name	13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILES	CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1N2B1c2ccccc2-n2c3ccccc3c3cccc1c32
InChI	InChI=1S/C49H57BN2/c1-45(2,3)30-26-34(47(7,8)9)43-36(28-30)49(13,14)37-29-31(46(4,5)6)27-35(48(10,11)12)44(37)52(43)50-38-22-16-18-25-41(38)51-40-24-17-15-20-32(40)33-21-19-23-39(50)42(33)51/h15-29H,1-14H3
InChIKey	UPQZTWJRGHEMMB-UHFFFAOYSA-N
XLogP	11.87
TPSA	8.17 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	11.87
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 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 168759524) is 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1N2B1c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The InChIKey is UPQZTWJRGHEMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57BN2/c1-45(2,3)30-26-34(47(7,8)9)43-36(28-30)49(13,14)37-29-31(46(4,5)6)27-35(48(10,11)12)44(37)52(43)50-38-22-16-18-25-41(38)51-40-24-17-15-20-32(40)33-21-19-23-39(50)42(33)51/h15-29H,1-14H3.

What are the key properties of 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 684.82 g/mol, XLogP of 11.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 168759524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).