5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C39H32BNO3 — CID 150308401

IUPAC5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)Oc5ccnc7cccc-6c57)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C39H32BNO3/c1-38(2)39(3,4)44-40(43-38)31-19-16-28(17-20-31)27-10-8-25(9-11-27)26-12-14-29(15-13-26)30-18-21-32-33-6-5-7-34-37(33)35(22-23-41-34)42-36(32)24-30/h5-24H,1-4H3
InChIKeyGLCCMXHZUHNCGT-UHFFFAOYSA-N
MW573.50 g/mol
LogP9.31
Rot. Bonds4

About 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 150308401) has the molecular formula C39H32BNO3 and a molecular weight of 573.50 g/mol. Its IUPAC name is 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

Compound Name5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
PubChem CID150308401
Molecular FormulaC39H32BNO3
Molecular Weight573.50 g/mol
Exact Mass573.25
IUPAC Name5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)Oc5ccnc7cccc-6c57)cc4)cc3)cc2)OC1(C)C
InChIInChI=1S/C39H32BNO3/c1-38(2)39(3,4)44-40(43-38)31-19-16-28(17-20-31)27-10-8-25(9-11-27)26-12-14-29(15-13-26)30-18-21-32-33-6-5-7-34-37(33)35(22-23-41-34)42-36(32)24-30/h5-24H,1-4H3
InChIKeyGLCCMXHZUHNCGT-UHFFFAOYSA-N
XLogP9.31
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene with MolForge

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Related Compounds

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3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
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4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane
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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The IUPAC name of 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 150308401) is 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.
What is the SMILES notation for 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The canonical SMILES for 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)Oc5ccnc7cccc-6c57)cc4)cc3)cc2)OC1(C)C.
What is the InChIKey of 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The InChIKey is GLCCMXHZUHNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BNO3/c1-38(2)39(3,4)44-40(43-38)31-19-16-28(17-20-31)27-10-8-25(9-11-27)26-12-14-29(15-13-26)30-18-21-32-33-6-5-7-34-37(33)35(22-23-41-34)42-36(32)24-30/h5-24H,1-4H3.
What are the key properties of 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 573.50 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 150308401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).