11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine

About 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine

11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine (PubChem CID 168753989) has the molecular formula C54H49BN2OS and a molecular weight of 784.88 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine.

Molecular Properties

Compound Name	11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
PubChem CID	168753989
Molecular Formula	C54H49BN2OS
Molecular Weight	784.88 g/mol
Exact Mass	784.37
IUPAC Name	11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4ccccc24)c2cc(C(C)(C)C)cc4c2B3c2oc3c(c2S4)CCCC3)c2cccc3ccccc23)cc1
InChI	InChI=1S/C54H49BN2OS/c1-53(2,3)36-25-27-38(28-26-36)56(44-22-13-17-34-15-7-9-19-40(34)44)39-29-30-43-46(33-39)57(45-23-14-18-35-16-8-10-20-41(35)45)47-31-37(54(4,5)6)32-49-50(47)55(43)52-51(59-49)42-21-11-12-24-48(42)58-52/h7-10,13-20,22-23,25-33H,11-12,21,24H2,1-6H3
InChIKey	SGFWUEYRLNISTQ-UHFFFAOYSA-N
XLogP	13.29
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	13.29
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 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine?

The IUPAC name of 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine (CID 168753989) is 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine?

The canonical SMILES for 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4ccccc24)c2cc(C(C)(C)C)cc4c2B3c2oc3c(c2S4)CCCC3)c2cccc3ccccc23)cc1.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine?

The InChIKey is SGFWUEYRLNISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BN2OS/c1-53(2,3)36-25-27-38(28-26-36)56(44-22-13-17-34-15-7-9-19-40(34)44)39-29-30-43-46(33-39)57(45-23-14-18-35-16-8-10-20-41(35)45)47-31-37(54(4,5)6)32-49-50(47)55(43)52-51(59-49)42-21-11-12-24-48(42)58-52/h7-10,13-20,22-23,25-33H,11-12,21,24H2,1-6H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine?

11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine has a molecular weight of 784.88 g/mol, XLogP of 13.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N-(4-tert-butylphenyl)-N,8-dinaphthalen-1-yl-22-oxa-14-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine is sourced from PubChem (CID 168753989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).