3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole

C49H49N3 — CID 153353487

IUPAC3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2[nH]c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2c1
InChIInChI=1S/C49H49N3/c1-29-11-19-43-37(23-29)38-24-30(47(2,3)4)12-20-44(38)51(43)33-15-17-41-35(27-33)36-28-34(16-18-42(36)50-41)52-45-21-13-31(48(5,6)7)25-39(45)40-26-32(49(8,9)10)14-22-46(40)52/h11-28,50H,1-10H3
InChIKeyXXHCEKHCCGDLGX-UHFFFAOYSA-N
MW679.95 g/mol
LogP13.72
Rot. Bonds2

About 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole

3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole (PubChem CID 153353487) has the molecular formula C49H49N3 and a molecular weight of 679.95 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
PubChem CID153353487
Molecular FormulaC49H49N3
Molecular Weight679.95 g/mol
Exact Mass679.39
IUPAC Name3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
SMILESCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2[nH]c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2c1
InChIInChI=1S/C49H49N3/c1-29-11-19-43-37(23-29)38-24-30(47(2,3)4)12-20-44(38)51(43)33-15-17-41-35(27-33)36-28-34(16-18-42(36)50-41)52-45-21-13-31(48(5,6)7)25-39(45)40-26-32(49(8,9)10)14-22-46(40)52/h11-28,50H,1-10H3
InChIKeyXXHCEKHCCGDLGX-UHFFFAOYSA-N
XLogP13.72
TPSA25.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.95
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
3,6-dimethyl-9-[6-methyl-9-(4-methylphenyl)carbazol-3-yl]carbazole
CID 59412024
3,6-bis(3,6-dimethylcarbazol-9-yl)-9-[4-(2-phenylpropan-2-yl)phenyl]carbazole
CID 162480016
9-(4-tert-butylphenyl)-3,6-di(carbazol-9-yl)carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 158450509
3,6-dimethyl-9H-carbazole
CID 144942624
CID 88930604
CID 88930604
3-bromo-9-(4-tert-butylphenyl)-6-methylcarbazole
CID 91019320
3-carbazol-9-yl-9-[9-[9-[9-[9-[9-(9H-carbazol-3-yl)carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25208834
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
ethane;3-methyl-9H-carbazole;9-(3-methylphenyl)carbazole
CID 167454384
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole (CID 153353487) is 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole is Cc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2[nH]c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2c1.
What is the InChIKey of 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole?
The InChIKey is XXHCEKHCCGDLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N3/c1-29-11-19-43-37(23-29)38-24-30(47(2,3)4)12-20-44(38)51(43)33-15-17-41-35(27-33)36-28-34(16-18-42(36)50-41)52-45-21-13-31(48(5,6)7)25-39(45)40-26-32(49(8,9)10)14-22-46(40)52/h11-28,50H,1-10H3.
What are the key properties of 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole has a molecular weight of 679.95 g/mol, XLogP of 13.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole is sourced from PubChem (CID 153353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).