3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole

C85H89N3 — CID 162480082

IUPAC3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1n2-c1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C85H89N3/c1-79(2,3)57-34-40-72-64(46-57)65-47-58(80(4,5)6)35-41-73(65)86(72)62-38-44-76-68(52-62)69-53-63(87-74-42-36-59(81(7,8)9)48-66(74)67-49-60(82(10,11)12)37-43-75(67)87)39-45-77(69)88(76)78-70(84(15,16)55-30-24-20-25-31-55)50-61(83(13,14)54-28-22-19-23-29-54)51-71(78)85(17,18)56-32-26-21-27-33-56/h19-53H,1-18H3
InChIKeyNBPYHHAVVDTIMN-UHFFFAOYSA-N
MW1152.67 g/mol
LogP23.15
Rot. Bonds9

About 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole (PubChem CID 162480082) has the molecular formula C85H89N3 and a molecular weight of 1152.67 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole
PubChem CID162480082
Molecular FormulaC85H89N3
Molecular Weight1152.67 g/mol
Exact Mass1151.71
IUPAC Name3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1n2-c1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C85H89N3/c1-79(2,3)57-34-40-72-64(46-57)65-47-58(80(4,5)6)35-41-73(65)86(72)62-38-44-76-68(52-62)69-53-63(87-74-42-36-59(81(7,8)9)48-66(74)67-49-60(82(10,11)12)37-43-75(67)87)39-45-77(69)88(76)78-70(84(15,16)55-30-24-20-25-31-55)50-61(83(13,14)54-28-22-19-23-29-54)51-71(78)85(17,18)56-32-26-21-27-33-56/h19-53H,1-18H3
InChIKeyNBPYHHAVVDTIMN-UHFFFAOYSA-N
XLogP23.15
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.67
LogP ≤ 523.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)-6-phenylcarbazole;9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-(3,6-dimethylcarbazol-9-yl)-6-phenylcarbazole;3-carbazol-9-yl-6-phenyl-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazole
CID 163660856
3,6-bis(3,6-dimethylcarbazol-9-yl)-9-[4-(2-phenylpropan-2-yl)phenyl]carbazole
CID 162480016
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
2,7-ditert-butyl-9-[7-tert-butyl-9-[4-[2-[4-[2-tert-butyl-6-(2,7-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]propan-2-yl]phenyl]carbazol-3-yl]carbazole
CID 176617143
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
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
11-(3,6-ditert-butylcarbazol-9-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170937387
9-phenyl-3-(3-tritylcarbazol-9-yl)carbazole
CID 164756650
9-methyl-3-[3-[2-[9-(9-methylcarbazol-3-yl)carbazol-3-yl]propan-2-yl]carbazol-9-yl]carbazole
CID 71232688
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-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-bis(3-phenylphenyl)anthracen-2-yl]carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]carbazole
CID 157143874
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole (CID 162480082) is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1n2-c1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)cc1C(C)(C)c1ccccc1.
What is the InChIKey of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole?
The InChIKey is NBPYHHAVVDTIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H89N3/c1-79(2,3)57-34-40-72-64(46-57)65-47-58(80(4,5)6)35-41-73(65)86(72)62-38-44-76-68(52-62)69-53-63(87-74-42-36-59(81(7,8)9)48-66(74)67-49-60(82(10,11)12)37-43-75(67)87)39-45-77(69)88(76)78-70(84(15,16)55-30-24-20-25-31-55)50-61(83(13,14)54-28-22-19-23-29-54)51-71(78)85(17,18)56-32-26-21-27-33-56/h19-53H,1-18H3.
What are the key properties of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole has a molecular weight of 1152.67 g/mol, XLogP of 23.15, 9 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-[2,4,6-tris(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 162480082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).