3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole

C46H35N3 — CID 59399314

IUPAC3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccccc1
InChIInChI=1S/C46H35N3/c1-46(2,3)30-21-24-43-37(27-30)36-17-9-12-20-42(36)49(43)33-23-26-45-39(29-33)38-28-32(22-25-44(38)47(45)31-13-5-4-6-14-31)48-40-18-10-7-15-34(40)35-16-8-11-19-41(35)48/h4-29H,1-3H3
InChIKeyRNOFKUAEGBMAGD-UHFFFAOYSA-N
MW629.81 g/mol
LogP12.28
Rot. Bonds3

About 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole

3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole (PubChem CID 59399314) has the molecular formula C46H35N3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole.

Molecular Properties

Compound Name3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
PubChem CID59399314
Molecular FormulaC46H35N3
Molecular Weight629.81 g/mol
Exact Mass629.28
IUPAC Name3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccccc1
InChIInChI=1S/C46H35N3/c1-46(2,3)30-21-24-43-37(27-30)36-17-9-12-20-42(36)49(43)33-23-26-45-39(29-33)38-28-32(22-25-44(38)47(45)31-13-5-4-6-14-31)48-40-18-10-7-15-34(40)35-16-8-11-19-41(35)48/h4-29H,1-3H3
InChIKeyRNOFKUAEGBMAGD-UHFFFAOYSA-N
XLogP12.28
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole?
The IUPAC name of 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole (CID 59399314) is 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole.
What is the SMILES notation for 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole?
The canonical SMILES for 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccccc1.
What is the InChIKey of 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole?
The InChIKey is RNOFKUAEGBMAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3/c1-46(2,3)30-21-24-43-37(27-30)36-17-9-12-20-42(36)49(43)33-23-26-45-39(29-33)38-28-32(22-25-44(38)47(45)31-13-5-4-6-14-31)48-40-18-10-7-15-34(40)35-16-8-11-19-41(35)48/h4-29H,1-3H3.
What are the key properties of 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole?
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole has a molecular weight of 629.81 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole is sourced from PubChem (CID 59399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).