5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 169018508) has the molecular formula C38H35BBr2N2 and a molecular weight of 690.33 g/mol. Its IUPAC name is 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	169018508
Molecular Formula	C38H35BBr2N2
Molecular Weight	690.33 g/mol
Exact Mass	688.13
IUPAC Name	5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccc(N2c3cc(Br)ccc3B3c4ccc(Br)cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
InChI	InChI=1S/C38H35BBr2N2/c1-37(2,3)24-10-16-28(17-11-24)42-32-8-7-9-33-36(32)39(30-20-14-26(40)22-34(30)42)31-21-15-27(41)23-35(31)43(33)29-18-12-25(13-19-29)38(4,5)6/h7-23H,1-6H3
InChIKey	BVCWPKZVXVFNOD-UHFFFAOYSA-N
XLogP	9.89
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.33
LogP ≤ 5	9.89
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 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 169018508) is 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cc(Br)ccc3B3c4ccc(Br)cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is BVCWPKZVXVFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BBr2N2/c1-37(2,3)24-10-16-28(17-11-24)42-32-8-7-9-33-36(32)39(30-20-14-26(40)22-34(30)42)31-21-15-27(41)23-35(31)43(33)29-18-12-25(13-19-29)38(4,5)6/h7-23H,1-6H3.

What are the key properties of 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 690.33 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dibromo-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 169018508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).