8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 158602869) has the molecular formula C53H47BN2O2Si and a molecular weight of 782.87 g/mol. Its IUPAC name is 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	158602869
Molecular Formula	C53H47BN2O2Si
Molecular Weight	782.87 g/mol
Exact Mass	782.35
IUPAC Name	8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	Cc1cc2c3c(c1)N(c1cccc4c1oc1c(C(C)(C)C)cccc14)c1cccc4c1B3c1c(cccc1[Si]4(C)C)N2c1cccc2c1oc1c(C(C)(C)C)cccc12
InChI	InChI=1S/C53H47BN2O2Si/c1-30-28-41-45-42(29-30)56(40-25-13-19-34-32-17-11-21-36(53(5,6)7)49(32)58-51(34)40)38-23-15-27-44-47(38)54(45)46-37(22-14-26-43(46)59(44,8)9)55(41)39-24-12-18-33-31-16-10-20-35(52(2,3)4)48(31)57-50(33)39/h10-29H,1-9H3
InChIKey	QMCYHNKETHMBKA-UHFFFAOYSA-N
XLogP	11.61
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	11.61
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 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 158602869) is 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1c(C(C)(C)C)cccc14)c1cccc4c1B3c1c(cccc1[Si]4(C)C)N2c1cccc2c1oc1c(C(C)(C)C)cccc12.

What is the InChIKey of 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QMCYHNKETHMBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47BN2O2Si/c1-30-28-41-45-42(29-30)56(40-25-13-19-34-32-17-11-21-36(53(5,6)7)49(32)58-51(34)40)38-23-15-27-44-47(38)54(45)46-37(22-14-26-43(46)59(44,8)9)55(41)39-24-12-18-33-31-16-10-20-35(52(2,3)4)48(31)57-50(33)39/h10-29H,1-9H3.

What are the key properties of 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 782.87 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(6-tert-butyldibenzofuran-4-yl)-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 158602869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).