3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole

C46H51IN2 — CID 167114372

IUPAC3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(I)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C46H51IN2/c1-43(2,3)28-13-17-39-35(21-28)36-22-29(44(4,5)6)14-18-40(36)48(39)33-25-32(47)26-34(27-33)49-41-19-15-30(45(7,8)9)23-37(41)38-24-31(46(10,11)12)16-20-42(38)49/h13-27H,1-12H3
InChIKeyMWGWZOHSGLHKHF-UHFFFAOYSA-N
MW758.83 g/mol
LogP13.68
Rot. Bonds2

About 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole

3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole (PubChem CID 167114372) has the molecular formula C46H51IN2 and a molecular weight of 758.83 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole
PubChem CID167114372
Molecular FormulaC46H51IN2
Molecular Weight758.83 g/mol
Exact Mass758.31
IUPAC Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(I)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C46H51IN2/c1-43(2,3)28-13-17-39-35(21-28)36-22-29(44(4,5)6)14-18-40(36)48(39)33-25-32(47)26-34(27-33)49-41-19-15-30(45(7,8)9)23-37(41)38-24-31(46(10,11)12)16-20-42(38)49/h13-27H,1-12H3
InChIKeyMWGWZOHSGLHKHF-UHFFFAOYSA-N
XLogP13.68
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
3,6-ditert-butyl-9-(3,5-dibromo-4-chlorophenyl)carbazole
CID 166581837
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
4-(3,6-ditert-butylcarbazol-9-yl)-2,6-dimethylbenzaldehyde
CID 164801065
9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 59399865
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
5,11-bis(4-tert-butylphenyl)-3,9-diiodoindolo[3,2-b]carbazole
CID 71140489
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
9-(6-bromonaphthalen-2-yl)-3,6-ditert-butylcarbazole
CID 138478846

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole (CID 167114372) is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(I)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole?
The InChIKey is MWGWZOHSGLHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51IN2/c1-43(2,3)28-13-17-39-35(21-28)36-22-29(44(4,5)6)14-18-40(36)48(39)33-25-32(47)26-34(27-33)49-41-19-15-30(45(7,8)9)23-37(41)38-24-31(46(10,11)12)16-20-42(38)49/h13-27H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole?
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole has a molecular weight of 758.83 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole is sourced from PubChem (CID 167114372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).