[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C63H60B2N2 — CID 59211458

IUPAC[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3c4ccccc4c(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)c4c3nc3ccccn34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C63H60B2N2/c1-37-29-41(5)58(42(6)30-37)64(59-43(7)31-38(2)32-44(59)8)51-24-20-49(21-25-51)56-53-17-13-14-18-54(53)57(63-62(56)66-55-19-15-16-28-67(55)63)50-22-26-52(27-23-50)65(60-45(9)33-39(3)34-46(60)10)61-47(11)35-40(4)36-48(61)12/h13-36H,1-12H3
InChIKeyIOLBQLVRMWBINR-UHFFFAOYSA-N
MW866.81 g/mol
LogP11.71
Rot. Bonds8

About [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 59211458) has the molecular formula C63H60B2N2 and a molecular weight of 866.81 g/mol. Its IUPAC name is [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID59211458
Molecular FormulaC63H60B2N2
Molecular Weight866.81 g/mol
Exact Mass866.49
IUPAC Name[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3c4ccccc4c(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)c4c3nc3ccccn34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C63H60B2N2/c1-37-29-41(5)58(42(6)30-37)64(59-43(7)31-38(2)32-44(59)8)51-24-20-49(21-25-51)56-53-17-13-14-18-54(53)57(63-62(56)66-55-19-15-16-28-67(55)63)50-22-26-52(27-23-50)65(60-45(9)33-39(3)34-46(60)10)61-47(11)35-40(4)36-48(61)12/h13-36H,1-12H3
InChIKeyIOLBQLVRMWBINR-UHFFFAOYSA-N
XLogP11.71
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.81
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 59211458) is [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-c3c4ccccc4c(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)c4c3nc3ccccn34)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is IOLBQLVRMWBINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60B2N2/c1-37-29-41(5)58(42(6)30-37)64(59-43(7)31-38(2)32-44(59)8)51-24-20-49(21-25-51)56-53-17-13-14-18-54(53)57(63-62(56)66-55-19-15-16-28-67(55)63)50-22-26-52(27-23-50)65(60-45(9)33-39(3)34-46(60)10)61-47(11)35-40(4)36-48(61)12/h13-36H,1-12H3.
What are the key properties of [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 866.81 g/mol, XLogP of 11.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 59211458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).