[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane

C70H65BNOP — CID 140705244

IUPAC[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)c2cc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)ccc2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C70H65BNOP/c1-46-34-48(3)67(49(4)35-46)71(68-50(5)36-47(2)37-51(68)6)58-29-33-66-64(40-58)63-39-55(24-32-65(63)72(66)59-16-10-7-11-17-59)54-22-25-56(26-23-54)69-41-52-38-53(42-69)44-70(43-52,45-69)57-27-30-62(31-28-57)74(73,60-18-12-8-13-19-60)61-20-14-9-15-21-61/h7-37,39-40,52-53H,38,41-45H2,1-6H3
InChIKeyGUZUPIOCJWPMSX-UHFFFAOYSA-N
MW978.08 g/mol
LogP14.25
Rot. Bonds10

About [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane

[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140705244) has the molecular formula C70H65BNOP and a molecular weight of 978.08 g/mol. Its IUPAC name is [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140705244
Molecular FormulaC70H65BNOP
Molecular Weight978.08 g/mol
Exact Mass977.49
IUPAC Name[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)c2cc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)ccc2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C70H65BNOP/c1-46-34-48(3)67(49(4)35-46)71(68-50(5)36-47(2)37-51(68)6)58-29-33-66-64(40-58)63-39-55(24-32-65(63)72(66)59-16-10-7-11-17-59)54-22-25-56(26-23-54)69-41-52-38-53(42-69)44-70(43-52,45-69)57-27-30-62(31-28-57)74(73,60-18-12-8-13-19-60)61-20-14-9-15-21-61/h7-37,39-40,52-53H,38,41-45H2,1-6H3
InChIKeyGUZUPIOCJWPMSX-UHFFFAOYSA-N
XLogP14.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.08
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[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
N-[4-[3-[4-[8-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-2-yl]phenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-1-amine;[8-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane;[8-[4-(3-phenyl-1-adamantyl)phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 157299163
[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705313
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705324
[3-[3-[4-[3-[4-benzo[b][1]benzoborol-5-yl-3,5-di(propan-2-yl)phenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[3-[3-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 158131069
9-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]carbazole;9-[4-[4-[3-[4-(4-carbazol-9-ylphenyl)phenyl]-1-adamantyl]phenyl]phenyl]carbazole
CID 157166578
9-[4-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]phenyl]carbazole;3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 162083574
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
bis(2,4,6-trimethylphenyl)-(9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl)borane
CID 163685740
[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 144731236
3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenylcarbazole
CID 121422322

Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane (CID 140705244) is [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)c2cc(-c4ccc(C56CC7CC(C5)CC(c5ccc(P(=O)(c8ccccc8)c8ccccc8)cc5)(C7)C6)cc4)ccc2n3-c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is GUZUPIOCJWPMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65BNOP/c1-46-34-48(3)67(49(4)35-46)71(68-50(5)36-47(2)37-51(68)6)58-29-33-66-64(40-58)63-39-55(24-32-65(63)72(66)59-16-10-7-11-17-59)54-22-25-56(26-23-54)69-41-52-38-53(42-69)44-70(43-52,45-69)57-27-30-62(31-28-57)74(73,60-18-12-8-13-19-60)61-20-14-9-15-21-61/h7-37,39-40,52-53H,38,41-45H2,1-6H3.
What are the key properties of [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane?
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 978.08 g/mol, XLogP of 14.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140705244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).