7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline

C56H63N3 — CID 140854154

IUPAC7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccc5cccnc5c4c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C56H63N3/c1-52(2,3)37-19-21-47-42(30-37)44-31-40(55(10,11)12)32-45(51(44)59-47)49-28-35(34-23-38(53(4,5)6)29-39(24-34)54(7,8)9)27-48(58-49)36-25-43-41(46(26-36)56(13,14)15)20-18-33-17-16-22-57-50(33)43/h16-32,59H,1-15H3
InChIKeyKHUZHMBSUBVYBB-UHFFFAOYSA-N
MW778.14 g/mol
LogP15.91
Rot. Bonds3

About 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline

7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline (PubChem CID 140854154) has the molecular formula C56H63N3 and a molecular weight of 778.14 g/mol. Its IUPAC name is 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline.

Molecular Properties

Compound Name7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline
PubChem CID140854154
Molecular FormulaC56H63N3
Molecular Weight778.14 g/mol
Exact Mass777.50
IUPAC Name7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccc5cccnc5c4c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C56H63N3/c1-52(2,3)37-19-21-47-42(30-37)44-31-40(55(10,11)12)32-45(51(44)59-47)49-28-35(34-23-38(53(4,5)6)29-39(24-34)54(7,8)9)27-48(58-49)36-25-43-41(46(26-36)56(13,14)15)20-18-33-17-16-22-57-50(33)43/h16-32,59H,1-15H3
InChIKeyKHUZHMBSUBVYBB-UHFFFAOYSA-N
XLogP15.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.14
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
CID 140854114
17,22-ditert-butyl-4,12,27-triphenyl-8,29,31-triazaheptacyclo[23.3.1.115,19.120,24.02,7.06,10.09,14]hentriaconta-1(28),2,4,6,9,11,13,15,17,19(31),20,22,24(30),25(29),26-pentadecaene
CID 140933024
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854187
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-3,6-diphenyl-8-(4-phenyl-2-pyridinyl)-9H-carbazole
CID 140902266
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854012
1-[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]-8-(4-tert-butyl-2-pyridinyl)-3,6-diphenyl-9H-carbazole
CID 140902310
3,6-ditert-butyl-1-[4-(6-phenylnaphthalen-2-yl)-2-pyridinyl]-8-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]-9H-carbazole
CID 140902359
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
CID 140934271
22-tert-butyl-4,12,17,27-tetraphenyl-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 140932860
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
1-[6-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-4-quinolin-8-yl-2-pyridinyl]-9H-carbazole
CID 140854140

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline?
The IUPAC name of 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline (CID 140854154) is 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline.
What is the SMILES notation for 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline?
The canonical SMILES for 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccc5cccnc5c4c3)nc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline?
The InChIKey is KHUZHMBSUBVYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63N3/c1-52(2,3)37-19-21-47-42(30-37)44-31-40(55(10,11)12)32-45(51(44)59-47)49-28-35(34-23-38(53(4,5)6)29-39(24-34)54(7,8)9)27-48(58-49)36-25-43-41(46(26-36)56(13,14)15)20-18-33-17-16-22-57-50(33)43/h16-32,59H,1-15H3.
What are the key properties of 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline?
7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline has a molecular weight of 778.14 g/mol, XLogP of 15.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline is sourced from PubChem (CID 140854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).