3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole

C50H54N4 — CID 122433677

IUPAC3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnccc1-c1ccncc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C50H54N4/c1-47(2,3)31-13-17-41-37(25-31)38-26-32(48(4,5)6)14-18-42(38)53(41)45-29-51-23-21-35(45)36-22-24-52-30-46(36)54-43-19-15-33(49(7,8)9)27-39(43)40-28-34(50(10,11)12)16-20-44(40)54/h13-30H,1-12H3
InChIKeyWJNYGURBCIRVHG-UHFFFAOYSA-N
MW711.01 g/mol
LogP13.53
Rot. Bonds3

About 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole

3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole (PubChem CID 122433677) has the molecular formula C50H54N4 and a molecular weight of 711.01 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole
PubChem CID122433677
Molecular FormulaC50H54N4
Molecular Weight711.01 g/mol
Exact Mass710.43
IUPAC Name3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnccc1-c1ccncc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C50H54N4/c1-47(2,3)31-13-17-41-37(25-31)38-26-32(48(4,5)6)14-18-42(38)53(41)45-29-51-23-21-35(45)36-22-24-52-30-46(36)54-43-19-15-33(49(7,8)9)27-39(43)40-28-34(50(10,11)12)16-20-44(40)54/h13-30H,1-12H3
InChIKeyWJNYGURBCIRVHG-UHFFFAOYSA-N
XLogP13.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.01
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-9-[4-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazole;9-[4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]-3,6-dimethylcarbazole;9-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3-pyridinyl]-3-methylcarbazole
CID 162162461
3,6-ditert-butyl-9-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole
CID 137385082
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
N,N-diphenyl-9-[4-[3-[3-(N-phenylanilino)carbazol-9-yl]-4-pyridinyl]-3-pyridinyl]carbazol-3-amine
CID 122433898
4-(3,6-dimethylcarbazol-9-yl)-3-[3-(3,6-dimethylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146409744
1,4-bis(3,6-ditert-butylcarbazol-9-yl)phenazine
CID 140917926
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole
CID 59357188
5-[9-[2-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-pyridinyl]-4-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146409316
9-(5-bromopyrimidin-2-yl)-3,6-ditert-butylcarbazole
CID 146197640
9-(4-phenyl-3-pyridinyl)carbazole
CID 145009934

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole (CID 122433677) is 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cnccc1-c1ccncc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole?
The InChIKey is WJNYGURBCIRVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4/c1-47(2,3)31-13-17-41-37(25-31)38-26-32(48(4,5)6)14-18-42(38)53(41)45-29-51-23-21-35(45)36-22-24-52-30-46(36)54-43-19-15-33(49(7,8)9)27-39(43)40-28-34(50(10,11)12)16-20-44(40)54/h13-30H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole?
3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole has a molecular weight of 711.01 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole is sourced from PubChem (CID 122433677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).