6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole

C81H47N3O — CID 155257255

IUPAC6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ncoc3c2)cc(-c2ccc3ccc4ccc5cc(-c6cc7cccnc7c7ncc(-c8ccc9cc(-c%10ccc%11ccc%12c(-c%13ccc%14ccccc%14c%13)cc%13ccccc%13c%12c%11c%10)ccc9c8)cc67)ccc5c4c3c2)c1
InChIInChI=1S/C81H47N3O/c1-2-8-52-38-64(26-14-48(52)7-1)71-42-62-9-3-4-13-68(62)79-70(71)32-28-50-17-21-60(41-74(50)79)57-23-22-56-37-58(25-24-55(56)36-57)67-44-75-72(43-66-12-6-34-82-80(66)81(75)83-46-67)65-29-31-69-63(39-65)27-19-51-18-15-49-16-20-59(40-73(49)78(51)69)53-10-5-11-54(35-53)61-30-33-76-77(45-61)85-47-84-76/h1-47H
InChIKeyOJWYCYIGYNNTFC-UHFFFAOYSA-N
MW1078.29 g/mol
LogP22.15
Rot. Bonds6

About 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole

6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole (PubChem CID 155257255) has the molecular formula C81H47N3O and a molecular weight of 1078.29 g/mol. Its IUPAC name is 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole
PubChem CID155257255
Molecular FormulaC81H47N3O
Molecular Weight1078.29 g/mol
Exact Mass1077.37
IUPAC Name6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ncoc3c2)cc(-c2ccc3ccc4ccc5cc(-c6cc7cccnc7c7ncc(-c8ccc9cc(-c%10ccc%11ccc%12c(-c%13ccc%14ccccc%14c%13)cc%13ccccc%13c%12c%11c%10)ccc9c8)cc67)ccc5c4c3c2)c1
InChIInChI=1S/C81H47N3O/c1-2-8-52-38-64(26-14-48(52)7-1)71-42-62-9-3-4-13-68(62)79-70(71)32-28-50-17-21-60(41-74(50)79)57-23-22-56-37-58(25-24-55(56)36-57)67-44-75-72(43-66-12-6-34-82-80(66)81(75)83-46-67)65-29-31-69-63(39-65)27-19-51-18-15-49-16-20-59(40-73(49)78(51)69)53-10-5-11-54(35-53)61-30-33-76-77(45-61)85-47-84-76/h1-47H
InChIKeyOJWYCYIGYNNTFC-UHFFFAOYSA-N
XLogP22.15
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.29
LogP ≤ 522.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole (CID 155257255) is 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc3ncoc3c2)cc(-c2ccc3ccc4ccc5cc(-c6cc7cccnc7c7ncc(-c8ccc9cc(-c%10ccc%11ccc%12c(-c%13ccc%14ccccc%14c%13)cc%13ccccc%13c%12c%11c%10)ccc9c8)cc67)ccc5c4c3c2)c1.
What is the InChIKey of 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole?
The InChIKey is OJWYCYIGYNNTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H47N3O/c1-2-8-52-38-64(26-14-48(52)7-1)71-42-62-9-3-4-13-68(62)79-70(71)32-28-50-17-21-60(41-74(50)79)57-23-22-56-37-58(25-24-55(56)36-57)67-44-75-72(43-66-12-6-34-82-80(66)81(75)83-46-67)65-29-31-69-63(39-65)27-19-51-18-15-49-16-20-59(40-73(49)78(51)69)53-10-5-11-54(35-53)61-30-33-76-77(45-61)85-47-84-76/h1-47H.
What are the key properties of 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole?
6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole has a molecular weight of 1078.29 g/mol, XLogP of 22.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[3-[6-(7-naphthalen-2-ylbenzo[c]phenanthren-2-yl)naphthalen-2-yl]-1,10-phenanthrolin-5-yl]benzo[c]phenanthren-11-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 155257255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).