4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde

C123H119N7O — CID 24808308

IUPAC4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
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-c1ccc2c(c1)c1cc(-n3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)ccc1n2-c1ccc(C=O)cc1
InChIInChI=1S/C123H119N7O/c1-116(2,3)73-27-43-102-88(57-73)89-58-74(117(4,5)6)28-44-103(89)125(102)82-39-53-112-98(67-82)99-68-83(126-104-45-29-75(118(7,8)9)59-90(104)91-60-76(119(10,11)12)30-46-105(91)126)40-54-113(99)129(112)86-37-51-110-96(65-86)97-66-87(38-52-111(97)124(110)81-35-25-72(71-131)26-36-81)130-114-55-41-84(127-106-47-31-77(120(13,14)15)61-92(106)93-62-78(121(16,17)18)32-48-107(93)127)69-100(114)101-70-85(42-56-115(101)130)128-108-49-33-79(122(19,20)21)63-94(108)95-64-80(123(22,23)24)34-50-109(95)128/h25-71H,1-24H3
InChIKeyZUKOFNRGXAQVHV-UHFFFAOYSA-N
MW1711.35 g/mol
LogP33.56
Rot. Bonds8

About 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde

4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde (PubChem CID 24808308) has the molecular formula C123H119N7O and a molecular weight of 1711.35 g/mol. Its IUPAC name is 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
PubChem CID24808308
Molecular FormulaC123H119N7O
Molecular Weight1711.35 g/mol
Exact Mass1709.95
IUPAC Name4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
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-c1ccc2c(c1)c1cc(-n3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)ccc1n2-c1ccc(C=O)cc1
InChIInChI=1S/C123H119N7O/c1-116(2,3)73-27-43-102-88(57-73)89-58-74(117(4,5)6)28-44-103(89)125(102)82-39-53-112-98(67-82)99-68-83(126-104-45-29-75(118(7,8)9)59-90(104)91-60-76(119(10,11)12)30-46-105(91)126)40-54-113(99)129(112)86-37-51-110-96(65-86)97-66-87(38-52-111(97)124(110)81-35-25-72(71-131)26-36-81)130-114-55-41-84(127-106-47-31-77(120(13,14)15)61-92(106)93-62-78(121(16,17)18)32-48-107(93)127)69-100(114)101-70-85(42-56-115(101)130)128-108-49-33-79(122(19,20)21)63-94(108)95-64-80(123(22,23)24)34-50-109(95)128/h25-71H,1-24H3
InChIKeyZUKOFNRGXAQVHV-UHFFFAOYSA-N
XLogP33.56
TPSA51.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.35
LogP ≤ 533.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]benzaldehyde
CID 24814953
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
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
4-(3,6-ditert-butylcarbazol-9-yl)-2,6-dimethylbenzaldehyde
CID 164801065
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
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
9-phenyl-3-(3-tritylcarbazol-9-yl)carbazole
CID 164756650
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
[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate
CID 177493893
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
CID 118033417

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde?
The IUPAC name of 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde (CID 24808308) is 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde.
What is the SMILES notation for 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde?
The canonical SMILES for 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde 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-c1ccc2c(c1)c1cc(-n3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)ccc1n2-c1ccc(C=O)cc1.
What is the InChIKey of 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde?
The InChIKey is ZUKOFNRGXAQVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H119N7O/c1-116(2,3)73-27-43-102-88(57-73)89-58-74(117(4,5)6)28-44-103(89)125(102)82-39-53-112-98(67-82)99-68-83(126-104-45-29-75(118(7,8)9)59-90(104)91-60-76(119(10,11)12)30-46-105(91)126)40-54-113(99)129(112)86-37-51-110-96(65-86)97-66-87(38-52-111(97)124(110)81-35-25-72(71-131)26-36-81)130-114-55-41-84(127-106-47-31-77(120(13,14)15)61-92(106)93-62-78(121(16,17)18)32-48-107(93)127)69-100(114)101-70-85(42-56-115(101)130)128-108-49-33-79(122(19,20)21)63-94(108)95-64-80(123(22,23)24)34-50-109(95)128/h25-71H,1-24H3.
What are the key properties of 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde?
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde has a molecular weight of 1711.35 g/mol, XLogP of 33.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde is sourced from PubChem (CID 24808308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).