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

C68H71ClN2 — CID 166084596

IUPAC3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c(Cl)c(-n3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2)cc1
InChIInChI=1S/C68H71ClN2/c1-64(2,3)47-24-16-41(17-25-47)44-22-32-59-53(34-44)54-35-45(42-18-26-48(27-19-42)65(4,5)6)23-33-60(54)71(59)61-37-46(43-20-28-49(29-21-43)66(7,8)9)36-55(62(61)69)57-40-51(68(13,14)15)39-56-52-38-50(67(10,11)12)30-31-58(52)70-63(56)57/h16-40,70H,1-15H3
InChIKeyOUPDVQZNFUNALF-UHFFFAOYSA-N
MW951.78 g/mol
LogP20.23
Rot. Bonds5

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

3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole (PubChem CID 166084596) has the molecular formula C68H71ClN2 and a molecular weight of 951.78 g/mol. Its IUPAC name is 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
PubChem CID166084596
Molecular FormulaC68H71ClN2
Molecular Weight951.78 g/mol
Exact Mass950.53
IUPAC Name3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c(Cl)c(-n3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2)cc1
InChIInChI=1S/C68H71ClN2/c1-64(2,3)47-24-16-41(17-25-47)44-22-32-59-53(34-44)54-35-45(42-18-26-48(27-19-42)65(4,5)6)23-33-60(54)71(59)61-37-46(43-20-28-49(29-21-43)66(7,8)9)36-55(62(61)69)57-40-51(68(13,14)15)39-56-52-38-50(67(10,11)12)30-31-58(52)70-63(56)57/h16-40,70H,1-15H3
InChIKeyOUPDVQZNFUNALF-UHFFFAOYSA-N
XLogP20.23
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.78
LogP ≤ 520.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
CID 171749718
CID 171749718
CID 171749653
CID 171749653
CID 171749711
CID 171749711
CID 171749657
CID 171749657
3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole
CID 137368303
5-[3,5-bis(4-tert-butylphenyl)phenyl]-12H-indolo[3,2-c]carbazole
CID 175982941
3-(4-tert-butylphenyl)-9H-carbazole
CID 91473096
1,3,6-triphenyl-9H-carbazole
CID 118052457
3,6-dichloro-1-(3,6-dichlorocarbazol-9-yl)-9H-carbazole
CID 122387908
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487
3-tert-butyl-5-(4-phenylphenyl)-10H-indolo[3,2-b]indole
CID 144609045

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole?
The IUPAC name of 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) is 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole?
The canonical SMILES for 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole is CC(C)(C)c1ccc(-c2cc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c(Cl)c(-n3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2)cc1.
What is the InChIKey of 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole?
The InChIKey is OUPDVQZNFUNALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71ClN2/c1-64(2,3)47-24-16-41(17-25-47)44-22-32-59-53(34-44)54-35-45(42-18-26-48(27-19-42)65(4,5)6)23-33-60(54)71(59)61-37-46(43-20-28-49(29-21-43)66(7,8)9)36-55(62(61)69)57-40-51(68(13,14)15)39-56-52-38-50(67(10,11)12)30-31-58(52)70-63(56)57/h16-40,70H,1-15H3.
What are the key properties of 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole?
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole has a molecular weight of 951.78 g/mol, XLogP of 20.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole is sourced from PubChem (CID 166084596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).