6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole

C80H50N4O — CID 155257267

IUPAC6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole
SMILESCn1c(-c2cccc(-c3cc(-c4cc5ccccc5c5ccc(-c6cc(-c7ccccc7)ccn6)cc45)c4c(ccc5ccccc54)c3)c2)nc2c(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4ccc5ncoc5c4)c3)cccc21
InChIInChI=1S/C80H50N4O/c1-84-76-24-12-23-69(64-41-61(40-62(42-64)54-31-34-74-77(47-54)85-48-82-74)53-29-32-67-57(37-53)27-25-50-15-5-8-20-65(50)67)79(76)83-80(84)60-19-11-18-52(38-60)63-39-59-28-26-51-16-6-10-22-68(51)78(59)73(45-63)72-43-56-17-7-9-21-66(56)70-33-30-58(44-71(70)72)75-46-55(35-36-81-75)49-13-3-2-4-14-49/h2-48H,1H3
InChIKeySNNGHTIBAJUBCU-UHFFFAOYSA-N
MW1083.31 g/mol
LogP21.36
Rot. Bonds8

About 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole

6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole (PubChem CID 155257267) has the molecular formula C80H50N4O and a molecular weight of 1083.31 g/mol. Its IUPAC name is 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole
PubChem CID155257267
Molecular FormulaC80H50N4O
Molecular Weight1083.31 g/mol
Exact Mass1082.40
IUPAC Name6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole
SMILESCn1c(-c2cccc(-c3cc(-c4cc5ccccc5c5ccc(-c6cc(-c7ccccc7)ccn6)cc45)c4c(ccc5ccccc54)c3)c2)nc2c(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4ccc5ncoc5c4)c3)cccc21
InChIInChI=1S/C80H50N4O/c1-84-76-24-12-23-69(64-41-61(40-62(42-64)54-31-34-74-77(47-54)85-48-82-74)53-29-32-67-57(37-53)27-25-50-15-5-8-20-65(50)67)79(76)83-80(84)60-19-11-18-52(38-60)63-39-59-28-26-51-16-6-10-22-68(51)78(59)73(45-63)72-43-56-17-7-9-21-66(56)70-33-30-58(44-71(70)72)75-46-55(35-36-81-75)49-13-3-2-4-14-49/h2-48H,1H3
InChIKeySNNGHTIBAJUBCU-UHFFFAOYSA-N
XLogP21.36
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.31
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole (CID 155257267) is 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole is Cn1c(-c2cccc(-c3cc(-c4cc5ccccc5c5ccc(-c6cc(-c7ccccc7)ccn6)cc45)c4c(ccc5ccccc54)c3)c2)nc2c(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4ccc5ncoc5c4)c3)cccc21.
What is the InChIKey of 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is SNNGHTIBAJUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H50N4O/c1-84-76-24-12-23-69(64-41-61(40-62(42-64)54-31-34-74-77(47-54)85-48-82-74)53-29-32-67-57(37-53)27-25-50-15-5-8-20-65(50)67)79(76)83-80(84)60-19-11-18-52(38-60)63-39-59-28-26-51-16-6-10-22-68(51)78(59)73(45-63)72-43-56-17-7-9-21-66(56)70-33-30-58(44-71(70)72)75-46-55(35-36-81-75)49-13-3-2-4-14-49/h2-48H,1H3.
What are the key properties of 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole?
6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 1083.31 g/mol, XLogP of 21.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-methyl-2-[3-[4-[7-(4-phenyl-2-pyridinyl)phenanthren-9-yl]phenanthren-2-yl]phenyl]benzimidazol-4-yl]-5-phenanthren-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 155257267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).