5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 169018534) has the molecular formula C52H37BN2O2 and a molecular weight of 732.69 g/mol. Its IUPAC name is 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	169018534
Molecular Formula	C52H37BN2O2
Molecular Weight	732.69 g/mol
Exact Mass	732.29
IUPAC Name	5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	Cc1ccc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)c3cc(-c5ccc(-c6ccc(C)o6)cc5)cc5c3B4c3ccccc3N5c3ccccc3)cc2)o1
InChI	InChI=1S/C52H37BN2O2/c1-34-17-29-50(56-34)38-23-19-36(20-24-38)40-27-28-45-47(31-40)55(43-13-7-4-8-14-43)49-33-41(37-21-25-39(26-22-37)51-30-18-35(2)57-51)32-48-52(49)53(45)44-15-9-10-16-46(44)54(48)42-11-5-3-6-12-42/h3-33H,1-2H3
InChIKey	HKNAYPNECKSZIP-UHFFFAOYSA-N
XLogP	12.24
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.69
LogP ≤ 5	12.24
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 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 169018534) is 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1ccc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)c3cc(-c5ccc(-c6ccc(C)o6)cc5)cc5c3B4c3ccccc3N5c3ccccc3)cc2)o1.

What is the InChIKey of 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is HKNAYPNECKSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BN2O2/c1-34-17-29-50(56-34)38-23-19-36(20-24-38)40-27-28-45-47(31-40)55(43-13-7-4-8-14-43)49-33-41(37-21-25-39(26-22-37)51-30-18-35(2)57-51)32-48-52(49)53(45)44-15-9-10-16-46(44)54(48)42-11-5-3-6-12-42/h3-33H,1-2H3.

What are the key properties of 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 732.69 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis[4-(5-methylfuran-2-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).