[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C128H124B2OP2 — CID 157290228

IUPAC[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C64H62BOP.C64H62BP/c1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)67(66,58-19-9-7-10-20-58)59-21-11-8-12-22-59;1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)66(58-19-9-7-10-20-58)59-21-11-8-12-22-59/h7-34,36-37,49-50H,35,38-42H2,1-6H3;7-34,36-37,49-50H,35,38-42H2,1-6H3
InChIKeyBASDPVREEWHMGW-UHFFFAOYSA-N
MW1761.97 g/mol
LogP25.75
Rot. Bonds20

About [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 157290228) has the molecular formula C128H124B2OP2 and a molecular weight of 1761.97 g/mol. Its IUPAC name is [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID157290228
Molecular FormulaC128H124B2OP2
Molecular Weight1761.97 g/mol
Exact Mass1760.93
IUPAC Name[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C64H62BOP.C64H62BP/c1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)67(66,58-19-9-7-10-20-58)59-21-11-8-12-22-59;1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)66(58-19-9-7-10-20-58)59-21-11-8-12-22-59/h7-34,36-37,49-50H,35,38-42H2,1-6H3;7-34,36-37,49-50H,35,38-42H2,1-6H3
InChIKeyBASDPVREEWHMGW-UHFFFAOYSA-N
XLogP25.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001761.97
LogP ≤ 525.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 157290228) is [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is BASDPVREEWHMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62BOP.C64H62BP/c1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)67(66,58-19-9-7-10-20-58)59-21-11-8-12-22-59;1-43-31-45(3)61(46(4)32-43)65(62-47(5)33-44(2)34-48(62)6)57-18-14-17-54(37-57)53-16-13-15-52(36-53)51-23-25-55(26-24-51)63-38-49-35-50(39-63)41-64(40-49,42-63)56-27-29-60(30-28-56)66(58-19-9-7-10-20-58)59-21-11-8-12-22-59/h7-34,36-37,49-50H,35,38-42H2,1-6H3;7-34,36-37,49-50H,35,38-42H2,1-6H3.
What are the key properties of [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 1761.97 g/mol, XLogP of 25.75, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 157290228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).