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

C53H57N3 — CID 134953938

IUPAC3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole
SMILESCn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C53H57N3/c1-50(2,3)32-14-20-46-38(26-32)39-27-33(51(4,5)6)15-21-47(39)55(46)36-18-24-44-42(30-36)43-31-37(19-25-45(43)54(44)13)56-48-22-16-34(52(7,8)9)28-40(48)41-29-35(53(10,11)12)17-23-49(41)56/h14-31H,1-13H3
InChIKeyCVASDGPYTDTDGB-UHFFFAOYSA-N
MW736.06 g/mol
LogP14.72
Rot. Bonds2

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

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole (PubChem CID 134953938) has the molecular formula C53H57N3 and a molecular weight of 736.06 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole
PubChem CID134953938
Molecular FormulaC53H57N3
Molecular Weight736.06 g/mol
Exact Mass735.46
IUPAC Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole
SMILESCn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C53H57N3/c1-50(2,3)32-14-20-46-38(26-32)39-27-33(51(4,5)6)15-21-47(39)55(46)36-18-24-44-42(30-36)43-31-37(19-25-45(43)54(44)13)56-48-22-16-34(52(7,8)9)28-40(48)41-29-35(53(10,11)12)17-23-49(41)56/h14-31H,1-13H3
InChIKeyCVASDGPYTDTDGB-UHFFFAOYSA-N
XLogP14.72
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.06
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-Methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
CID 135393502
9-(9H-Carbazol-9-ylmethyl)-9H-carbazole
CID 231656
7-Methyl-7H-dibenzo(c,g)carbazole
CID 33699
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
1,3,3-Trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)vinyl)-3H-indolium chloride
CID 135747272
9-ethyl-3-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]carbazole
CID 71699739
1'-[(9-ethyl-9H-carbazol-3-yl)methyl]spiro[indene-1,4'-piperidine]
CID 30979231
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
9-Pentyl-3-(piperidin-1-ylmethyl)carbazole
CID 73351137
1-(9-ethylcarbazol-3-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11291454
2-[Bis(1-methylindol-2-yl)methyl]-1-methylindole
CID 12121758

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole (CID 134953938) is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole is Cn1c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole?
The InChIKey is CVASDGPYTDTDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N3/c1-50(2,3)32-14-20-46-38(26-32)39-27-33(51(4,5)6)15-21-47(39)55(46)36-18-24-44-42(30-36)43-31-37(19-25-45(43)54(44)13)56-48-22-16-34(52(7,8)9)28-40(48)41-29-35(53(10,11)12)17-23-49(41)56/h14-31H,1-13H3.
What are the key properties of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole has a molecular weight of 736.06 g/mol, XLogP of 14.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-methylcarbazol-3-yl]carbazole is sourced from PubChem (CID 134953938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).