14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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

14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038268) has the molecular formula C72H72BNO3 and a molecular weight of 1010.18 g/mol. Its IUPAC name is 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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	14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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	169038268
Molecular Formula	C72H72BNO3
Molecular Weight	1010.18 g/mol
Exact Mass	1009.56
IUPAC Name	14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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	COc1cccc(-c2cccc(-c3cccc(OC)c3)c2N2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3B3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4Oc4cc(-c5ccccc5)cc2c43)c1
InChI	InChI=1S/C72H72BNO3/c1-69(2,3)53-33-50(34-54(43-53)70(4,5)6)46-29-31-63-61(39-46)73-62-40-47(51-35-55(71(7,8)9)44-56(36-51)72(10,11)12)30-32-65(62)77-66-42-52(45-21-16-15-17-22-45)41-64(67(66)73)74(63)68-59(48-23-18-25-57(37-48)75-13)27-20-28-60(68)49-24-19-26-58(38-49)76-14/h15-44H,1-14H3
InChIKey	QGACYYRGMMBUOX-UHFFFAOYSA-N
XLogP	17.63
TPSA	30.93 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.18
LogP ≤ 5	17.63
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 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038268) is 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 COc1cccc(-c2cccc(-c3cccc(OC)c3)c2N2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3B3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4Oc4cc(-c5ccccc5)cc2c43)c1.

What is the InChIKey of 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 QGACYYRGMMBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72BNO3/c1-69(2,3)53-33-50(34-54(43-53)70(4,5)6)46-29-31-63-61(39-46)73-62-40-47(51-35-55(71(7,8)9)44-56(36-51)72(10,11)12)30-32-65(62)77-66-42-52(45-21-16-15-17-22-45)41-64(67(66)73)74(63)68-59(48-23-18-25-57(37-48)75-13)27-20-28-60(68)49-24-19-26-58(38-49)76-14/h15-44H,1-14H3.

What are the key properties of 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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?

14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 1010.18 g/mol, XLogP of 17.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(3-methoxyphenyl)phenyl]-4,18-bis(3,5-ditert-butylphenyl)-11-phenyl-8-oxa-14-aza-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 169038268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).