3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole

C54H34N4 — CID 102188972

IUPAC3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C54H34N4/c1-7-19-47-39(13-1)40-14-2-8-20-48(40)55(47)35-25-27-36(28-26-35)56-53-31-29-37(57-49-21-9-3-15-41(49)42-16-4-10-22-50(42)57)33-45(53)46-34-38(30-32-54(46)56)58-51-23-11-5-17-43(51)44-18-6-12-24-52(44)58/h1-34H
InChIKeyNNBSIJQNBDVPST-UHFFFAOYSA-N
MW738.89 g/mol
LogP14.07
Rot. Bonds4

About 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole

3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole (PubChem CID 102188972) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole
PubChem CID102188972
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C54H34N4/c1-7-19-47-39(13-1)40-14-2-8-20-48(40)55(47)35-25-27-36(28-26-35)56-53-31-29-37(57-49-21-9-3-15-41(49)42-16-4-10-22-50(42)57)33-45(53)46-34-38(30-32-54(46)56)58-51-23-11-5-17-43(51)44-18-6-12-24-52(44)58/h1-34H
InChIKeyNNBSIJQNBDVPST-UHFFFAOYSA-N
XLogP14.07
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole (CID 102188972) is 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole is c1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole?
The InChIKey is NNBSIJQNBDVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-7-19-47-39(13-1)40-14-2-8-20-48(40)55(47)35-25-27-36(28-26-35)56-53-31-29-37(57-49-21-9-3-15-41(49)42-16-4-10-22-50(42)57)33-45(53)46-34-38(30-32-54(46)56)58-51-23-11-5-17-43(51)44-18-6-12-24-52(44)58/h1-34H.
What are the key properties of 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole?
3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole has a molecular weight of 738.89 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 102188972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).