4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

About 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (PubChem CID 163424508) has the molecular formula C48H60BN3S and a molecular weight of 721.91 g/mol. Its IUPAC name is 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

Compound Name	4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
PubChem CID	163424508
Molecular Formula	C48H60BN3S
Molecular Weight	721.91 g/mol
Exact Mass	721.46
IUPAC Name	4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
SMILES	Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(C(C)(C)C)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C48H60BN3S/c1-29-23-38-40-39(24-29)52(35-26-32(46(8,9)10)25-33(27-35)47(11,12)13)42-41(50-43(53-42)48(14,15)16)49(40)36-28-31(45(5,6)7)19-22-37(36)51(38)34-20-17-30(18-21-34)44(2,3)4/h17-28H,1-16H3
InChIKey	FVDFSPAFSSCGSB-UHFFFAOYSA-N
XLogP	12.02
TPSA	19.37 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The IUPAC name of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (CID 163424508) is 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

What is the SMILES notation for 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The canonical SMILES for 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(C(C)(C)C)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The InChIKey is FVDFSPAFSSCGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60BN3S/c1-29-23-38-40-39(24-29)52(35-26-32(46(8,9)10)25-33(27-35)47(11,12)13)42-41(50-43(53-42)48(14,15)16)49(40)36-28-31(45(5,6)7)19-22-37(36)51(38)34-20-17-30(18-21-34)44(2,3)4/h17-28H,1-16H3.

What are the key properties of 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene has a molecular weight of 721.91 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 163424508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).