[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane

C96H72B2N4 — CID 168795592

IUPAC[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane
SMILESCc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1B(c1c(C)cc(-n2c3ccccc3c3ccccc32)cc1C)c1ccc2ccc3ccc(B(c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4ccc1c2c34
InChIInChI=1S/C96H72B2N4/c1-57-49-67(99-83-33-17-9-25-71(83)72-26-10-18-34-84(72)99)50-58(2)93(57)97(94-59(3)51-68(52-60(94)4)100-85-35-19-11-27-73(85)74-28-12-20-36-86(74)100)81-47-43-65-41-42-66-44-48-82(80-46-45-79(81)91(65)92(66)80)98(95-61(5)53-69(54-62(95)6)101-87-37-21-13-29-75(87)76-30-14-22-38-88(76)101)96-63(7)55-70(56-64(96)8)102-89-39-23-15-31-77(89)78-32-16-24-40-90(78)102/h9-56H,1-8H3
InChIKeySQFHEMWWZGHQCM-UHFFFAOYSA-N
MW1303.28 g/mol
LogP20.47
Rot. Bonds10

About [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane

[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane (PubChem CID 168795592) has the molecular formula C96H72B2N4 and a molecular weight of 1303.28 g/mol. Its IUPAC name is [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane.

Molecular Properties

Compound Name[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane
PubChem CID168795592
Molecular FormulaC96H72B2N4
Molecular Weight1303.28 g/mol
Exact Mass1302.59
IUPAC Name[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane
SMILESCc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1B(c1c(C)cc(-n2c3ccccc3c3ccccc32)cc1C)c1ccc2ccc3ccc(B(c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4ccc1c2c34
InChIInChI=1S/C96H72B2N4/c1-57-49-67(99-83-33-17-9-25-71(83)72-26-10-18-34-84(72)99)50-58(2)93(57)97(94-59(3)51-68(52-60(94)4)100-85-35-19-11-27-73(85)74-28-12-20-36-86(74)100)81-47-43-65-41-42-66-44-48-82(80-46-45-79(81)91(65)92(66)80)98(95-61(5)53-69(54-62(95)6)101-87-37-21-13-29-75(87)76-30-14-22-38-88(76)101)96-63(7)55-70(56-64(96)8)102-89-39-23-15-31-77(89)78-32-16-24-40-90(78)102/h9-56H,1-8H3
InChIKeySQFHEMWWZGHQCM-UHFFFAOYSA-N
XLogP20.47
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001303.28
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
5,19-di(carbazol-9-yl)-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaene
CID 132542295
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
9-(9-carbazol-9-ylpyren-4-yl)carbazole
CID 174313049
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
9-(4-pyren-2-ylphenyl)carbazole
CID 58273485
9-[4-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]carbazole
CID 58971525
9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
CID 126500907
7-phenyl-5-[6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyren-1-yl]indolo[2,3-b]carbazole
CID 118516736

Frequently Asked Questions

What is the IUPAC name of [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane?
The IUPAC name of [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane (CID 168795592) is [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane.
What is the SMILES notation for [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane?
The canonical SMILES for [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane is Cc1cc(-n2c3ccccc3c3ccccc32)cc(C)c1B(c1c(C)cc(-n2c3ccccc3c3ccccc32)cc1C)c1ccc2ccc3ccc(B(c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4c(C)cc(-n5c6ccccc6c6ccccc65)cc4C)c4ccc1c2c34.
What is the InChIKey of [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane?
The InChIKey is SQFHEMWWZGHQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H72B2N4/c1-57-49-67(99-83-33-17-9-25-71(83)72-26-10-18-34-84(72)99)50-58(2)93(57)97(94-59(3)51-68(52-60(94)4)100-85-35-19-11-27-73(85)74-28-12-20-36-86(74)100)81-47-43-65-41-42-66-44-48-82(80-46-45-79(81)91(65)92(66)80)98(95-61(5)53-69(54-62(95)6)101-87-37-21-13-29-75(87)76-30-14-22-38-88(76)101)96-63(7)55-70(56-64(96)8)102-89-39-23-15-31-77(89)78-32-16-24-40-90(78)102/h9-56H,1-8H3.
What are the key properties of [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane?
[8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane has a molecular weight of 1303.28 g/mol, XLogP of 20.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bis(4-carbazol-9-yl-2,6-dimethylphenyl)boranylpyren-1-yl]-bis(4-carbazol-9-yl-2,6-dimethylphenyl)borane is sourced from PubChem (CID 168795592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).