bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone

C85H52N6O — CID 102197207

IUPACbis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C85H52N6O/c92-85(53-33-37-55(38-34-53)86-81-45-41-57(88-73-25-9-1-17-61(73)62-18-2-10-26-74(62)88)49-69(81)70-50-58(42-46-82(70)86)89-75-27-11-3-19-63(75)64-20-4-12-28-76(64)89)54-35-39-56(40-36-54)87-83-47-43-59(90-77-29-13-5-21-65(77)66-22-6-14-30-78(66)90)51-71(83)72-52-60(44-48-84(72)87)91-79-31-15-7-23-67(79)68-24-8-16-32-80(68)91/h1-52H
InChIKeyQBOMIDYXCNPLPB-UHFFFAOYSA-N
MW1173.39 g/mol
LogP21.50
Rot. Bonds8

About bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone

bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone (PubChem CID 102197207) has the molecular formula C85H52N6O and a molecular weight of 1173.39 g/mol. Its IUPAC name is bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone
PubChem CID102197207
Molecular FormulaC85H52N6O
Molecular Weight1173.39 g/mol
Exact Mass1172.42
IUPAC Namebis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C85H52N6O/c92-85(53-33-37-55(38-34-53)86-81-45-41-57(88-73-25-9-1-17-61(73)62-18-2-10-26-74(62)88)49-69(81)70-50-58(42-46-82(70)86)89-75-27-11-3-19-63(75)64-20-4-12-28-76(64)89)54-35-39-56(40-36-54)87-83-47-43-59(90-77-29-13-5-21-65(77)66-22-6-14-30-78(66)90)51-71(83)72-52-60(44-48-84(72)87)91-79-31-15-7-23-67(79)68-24-8-16-32-80(68)91/h1-52H
InChIKeyQBOMIDYXCNPLPB-UHFFFAOYSA-N
XLogP21.50
TPSA46.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.39
LogP ≤ 521.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone?
The IUPAC name of bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone (CID 102197207) is bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone.
What is the SMILES notation for bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone?
The canonical SMILES for bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone is O=C(c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1)c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone?
The InChIKey is QBOMIDYXCNPLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H52N6O/c92-85(53-33-37-55(38-34-53)86-81-45-41-57(88-73-25-9-1-17-61(73)62-18-2-10-26-74(62)88)49-69(81)70-50-58(42-46-82(70)86)89-75-27-11-3-19-63(75)64-20-4-12-28-76(64)89)54-35-39-56(40-36-54)87-83-47-43-59(90-77-29-13-5-21-65(77)66-22-6-14-30-78(66)90)51-71(83)72-52-60(44-48-84(72)87)91-79-31-15-7-23-67(79)68-24-8-16-32-80(68)91/h1-52H.
What are the key properties of bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone?
bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone has a molecular weight of 1173.39 g/mol, XLogP of 21.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]methanone is sourced from PubChem (CID 102197207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).