1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline

C82H71N3 — CID 134191404

IUPAC1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C82H71N3/c1-52-45-58(79-76-38-37-73-71-36-33-62(80(2,3)4)49-57(71)31-35-74(73)75(76)41-44-85-79)32-34-65(52)72-22-16-15-21-70(72)61-47-59(68-19-13-11-17-66(68)53-23-27-55(28-24-53)77-50-63(39-42-83-77)81(5,6)7)46-60(48-61)69-20-14-12-18-67(69)54-25-29-56(30-26-54)78-51-64(40-43-84-78)82(8,9)10/h11-51H,1-10H3
InChIKeyMOSGWYDKKHBQOB-UHFFFAOYSA-N
MW1098.49 g/mol
LogP22.54
Rot. Bonds9

About 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline

1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline (PubChem CID 134191404) has the molecular formula C82H71N3 and a molecular weight of 1098.49 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
PubChem CID134191404
Molecular FormulaC82H71N3
Molecular Weight1098.49 g/mol
Exact Mass1097.56
IUPAC Name1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1
InChIInChI=1S/C82H71N3/c1-52-45-58(79-76-38-37-73-71-36-33-62(80(2,3)4)49-57(71)31-35-74(73)75(76)41-44-85-79)32-34-65(52)72-22-16-15-21-70(72)61-47-59(68-19-13-11-17-66(68)53-23-27-55(28-24-53)77-50-63(39-42-83-77)81(5,6)7)46-60(48-61)69-20-14-12-18-67(69)54-25-29-56(30-26-54)78-51-64(40-43-84-78)82(8,9)10/h11-51H,1-10H3
InChIKeyMOSGWYDKKHBQOB-UHFFFAOYSA-N
XLogP22.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.49
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[3-[3-[3,5-bis[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-5-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylbenzo[f]isoquinoline
CID 139524685
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(2,6-dimethylphenyl)phenyl]phenyl]phenyl]phenyl]-3-(2,6-dimethylphenyl)phenyl]-4-tert-butylpyridine
CID 140838950
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylphenyl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134226053
2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-bromophenyl]-4-methyl-5-phenylpyridine
CID 140838831
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
CID 118566740
8-[3-(4-tert-butyl-2-pyridinyl)phenyl]-5-(2,4-dimethylphenyl)-2-phenylquinoline
CID 171751766
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
4-[4-(3-isocyanophenyl)-3-methylphenyl]benzo[f]isoquinoline
CID 140693665
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
CID 118566739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline?
The IUPAC name of 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline (CID 134191404) is 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline.
What is the SMILES notation for 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline?
The canonical SMILES for 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline is Cc1cc(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)cc(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c1.
What is the InChIKey of 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline?
The InChIKey is MOSGWYDKKHBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H71N3/c1-52-45-58(79-76-38-37-73-71-36-33-62(80(2,3)4)49-57(71)31-35-74(73)75(76)41-44-85-79)32-34-65(52)72-22-16-15-21-70(72)61-47-59(68-19-13-11-17-66(68)53-23-27-55(28-24-53)77-50-63(39-42-83-77)81(5,6)7)46-60(48-61)69-20-14-12-18-67(69)54-25-29-56(30-26-54)78-51-64(40-43-84-78)82(8,9)10/h11-51H,1-10H3.
What are the key properties of 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline?
1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline has a molecular weight of 1098.49 g/mol, XLogP of 22.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 134191404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).