3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole

C64H74N2Se — CID 177402130

IUPAC3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c2[nH]c2c(-c4ccc(-c5cc(C(C)(C)C)cc6c5[nH]c5c(-c7ccc(C(C)(C)C)cc7)cc(C(C)(C)C)cc56)[se]4)cc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C64H74N2Se/c1-59(2,3)39-23-19-37(20-24-39)45-29-41(61(7,8)9)31-47-49-33-43(63(13,14)15)35-51(57(49)65-55(45)47)53-27-28-54(67-53)52-36-44(64(16,17)18)34-50-48-32-42(62(10,11)12)30-46(56(48)66-58(50)52)38-21-25-40(26-22-38)60(4,5)6/h19-36,65-66H,1-18H3
InChIKeyNMAFHDHSZNQWJW-UHFFFAOYSA-N
MW950.27 g/mol
LogP18.47
Rot. Bonds4

About 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole

3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole (PubChem CID 177402130) has the molecular formula C64H74N2Se and a molecular weight of 950.27 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole
PubChem CID177402130
Molecular FormulaC64H74N2Se
Molecular Weight950.27 g/mol
Exact Mass950.50
IUPAC Name3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c2[nH]c2c(-c4ccc(-c5cc(C(C)(C)C)cc6c5[nH]c5c(-c7ccc(C(C)(C)C)cc7)cc(C(C)(C)C)cc56)[se]4)cc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C64H74N2Se/c1-59(2,3)39-23-19-37(20-24-39)45-29-41(61(7,8)9)31-47-49-33-43(63(13,14)15)35-51(57(49)65-55(45)47)53-27-28-54(67-53)52-36-44(64(16,17)18)34-50-48-32-42(62(10,11)12)30-46(56(48)66-58(50)52)38-21-25-40(26-22-38)60(4,5)6/h19-36,65-66H,1-18H3
InChIKeyNMAFHDHSZNQWJW-UHFFFAOYSA-N
XLogP18.47
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.27
LogP ≤ 518.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,12-ditert-butyl-22-phenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene
CID 140932974
4,12-ditert-butyl-18,26-difluoro-17,27-diphenyl-8,29,30,31-tetrazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20,22,24(30),25,27-pentadecaene
CID 140932947
4,12-ditert-butyl-22,27-diphenyl-8,29,30-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(29),2,4,6,9,11,13,15(31),16,18,20(30),21,23,25,27-pentadecaene-23,26-dicarbonitrile
CID 140933157
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
4-tert-butyl-2-(4-tert-butylphenyl)-1-chlorobenzene
CID 176593095
3,9-ditert-butyl-1,6-bis(4-tert-butylphenyl)-5,11-diphenyltetracene
CID 158976148
4,12,21,29-tetratert-butyl-35,36-bis(4-methoxyphenyl)-8,25,35,36-tetrazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32-hexadecaene
CID 102044205
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
4-(3,7-ditert-butyl-5-pyridin-4-ylnaphthalen-1-yl)pyridine
CID 169050144
3-[3-(4-tert-butylphenyl)-5-[2-[3-(4-tert-butylphenyl)-4-methoxy-5-(2,3,5,6-tetramethylphenyl)phenyl]propan-2-yl]-2-methoxyphenyl]-1,2,4,5-tetramethylbenzene
CID 129210909
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-(6-phenylpyrimidin-4-yl)-9H-carbazole
CID 140902431

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole (CID 177402130) is 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc3c2[nH]c2c(-c4ccc(-c5cc(C(C)(C)C)cc6c5[nH]c5c(-c7ccc(C(C)(C)C)cc7)cc(C(C)(C)C)cc56)[se]4)cc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole?
The InChIKey is NMAFHDHSZNQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N2Se/c1-59(2,3)39-23-19-37(20-24-39)45-29-41(61(7,8)9)31-47-49-33-43(63(13,14)15)35-51(57(49)65-55(45)47)53-27-28-54(67-53)52-36-44(64(16,17)18)34-50-48-32-42(62(10,11)12)30-46(56(48)66-58(50)52)38-21-25-40(26-22-38)60(4,5)6/h19-36,65-66H,1-18H3.
What are the key properties of 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole?
3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole has a molecular weight of 950.27 g/mol, XLogP of 18.47, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(4-tert-butylphenyl)-8-[5-[3,6-ditert-butyl-8-(4-tert-butylphenyl)-9H-carbazol-1-yl]selenophen-2-yl]-9H-carbazole is sourced from PubChem (CID 177402130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).