[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen

C49H42N2O2 — CID 159115157

IUPAC[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen
SMILESCCC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C49H40N2O2.H2/c1-4-49(2,3)37-24-18-36(19-25-37)48(52)53-32-33-17-30-47-43(31-33)42-13-7-10-16-46(42)51(47)39-28-22-35(23-29-39)34-20-26-38(27-21-34)50-44-14-8-5-11-40(44)41-12-6-9-15-45(41)50;/h5-31H,4,32H2,1-3H3;1H
InChIKeyKEZIVBZDILHVLC-UHFFFAOYSA-N
MW690.89 g/mol
LogP12.84
Rot. Bonds8

About [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen

[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen (PubChem CID 159115157) has the molecular formula C49H42N2O2 and a molecular weight of 690.89 g/mol. Its IUPAC name is [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen.

Molecular Properties

Compound Name[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen
PubChem CID159115157
Molecular FormulaC49H42N2O2
Molecular Weight690.89 g/mol
Exact Mass690.32
IUPAC Name[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen
SMILESCCC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C49H40N2O2.H2/c1-4-49(2,3)37-24-18-36(19-25-37)48(52)53-32-33-17-30-47-43(31-33)42-13-7-10-16-46(42)51(47)39-28-22-35(23-29-39)34-20-26-38(27-21-34)50-44-14-8-5-11-40(44)41-12-6-9-15-45(41)50;/h5-31H,4,32H2,1-3H3;1H
InChIKeyKEZIVBZDILHVLC-UHFFFAOYSA-N
XLogP12.84
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

disodium;bis[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl] 5-sulfinatobenzene-1,3-dicarboxylate;bis[[3,5-di(carbazol-9-yl)phenyl]methyl] 5-sulfinatobenzene-1,3-dicarboxylate;dihydroxide
CID 158490841
2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate
CID 147029302
[9-[4-[4-[3-(hydroxymethyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]methanol
CID 58625620
2-methylpentan-2-yl 2-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]acetate
CID 163588358
4-(4-carbazol-9-ylphenyl)-N-[4-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-diethylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 160593676
methyl 4-[3-[N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoate
CID 126595688
[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
CID 138720764
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate
CID 155636620
N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 159264899
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
3-(9-phenylcarbazol-3-yl)-9-[4-[2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]propan-2-yl]phenyl]carbazole
CID 176617175

Frequently Asked Questions

What is the IUPAC name of [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen?
The IUPAC name of [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen (CID 159115157) is [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen.
What is the SMILES notation for [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen?
The canonical SMILES for [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen is CCC(C)(C)c1ccc(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1.[H][H].
What is the InChIKey of [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen?
The InChIKey is KEZIVBZDILHVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2O2.H2/c1-4-49(2,3)37-24-18-36(19-25-37)48(52)53-32-33-17-30-47-43(31-33)42-13-7-10-16-46(42)51(47)39-28-22-35(23-29-39)34-20-26-38(27-21-34)50-44-14-8-5-11-40(44)41-12-6-9-15-45(41)50;/h5-31H,4,32H2,1-3H3;1H.
What are the key properties of [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen?
[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen has a molecular weight of 690.89 g/mol, XLogP of 12.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen is sourced from PubChem (CID 159115157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).