4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171422534) has the molecular formula C43H43BN2O4 and a molecular weight of 662.64 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	171422534
Molecular Formula	C43H43BN2O4
Molecular Weight	662.64 g/mol
Exact Mass	662.33
IUPAC Name	4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	Cc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc2c1OCCO2
InChI	InChI=1S/C43H43BN2O4/c1-26-22-35-39-36(23-26)46(34-11-9-13-38-41(34)50-21-19-48-38)32-17-15-28(43(5,6)7)25-30(32)44(39)29-24-27(42(2,3)4)14-16-31(29)45(35)33-10-8-12-37-40(33)49-20-18-47-37/h8-17,22-25H,18-21H2,1-7H3
InChIKey	SVSTVKIAHFDWIC-UHFFFAOYSA-N
XLogP	8.22
TPSA	43.40 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171422534) is 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc2c1OCCO2.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SVSTVKIAHFDWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BN2O4/c1-26-22-35-39-36(23-26)46(34-11-9-13-38-41(34)50-21-19-48-38)32-17-15-28(43(5,6)7)25-30(32)44(39)29-24-27(42(2,3)4)14-16-31(29)45(35)33-10-8-12-37-40(33)49-20-18-47-37/h8-17,22-25H,18-21H2,1-7H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 662.64 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(2,3-dihydro-1,4-benzodioxin-5-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171422534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).