4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole

C64H38N4OS — CID 137458916

IUPAC4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole
SMILESCn1cnc2c(-c3ccc4c(ccc5cc(-c6ccc(-c7ccc8c(ccc9cc(-c%10cccc%11ncsc%10%11)ccc98)c7)c7ncoc67)ccc54)c3)ccc(-c3ccc4c(ccc5ccccc54)c3)c21
InChIInChI=1S/C64H38N4OS/c1-68-34-65-60-54(25-27-56(62(60)68)45-17-22-49-38(31-45)10-9-37-5-2-3-6-48(37)49)43-15-20-50-39(29-43)11-13-41-32-46(18-23-52(41)50)57-28-26-55(61-63(57)69-35-66-61)44-16-21-51-40(30-44)12-14-42-33-47(19-24-53(42)51)58-7-4-8-59-64(58)70-36-67-59/h2-36H,1H3
InChIKeyZHVZEJPRTYNGDY-UHFFFAOYSA-N
MW911.10 g/mol
LogP17.58
Rot. Bonds5

About 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole

4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole (PubChem CID 137458916) has the molecular formula C64H38N4OS and a molecular weight of 911.10 g/mol. Its IUPAC name is 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole
PubChem CID137458916
Molecular FormulaC64H38N4OS
Molecular Weight911.10 g/mol
Exact Mass910.28
IUPAC Name4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole
SMILESCn1cnc2c(-c3ccc4c(ccc5cc(-c6ccc(-c7ccc8c(ccc9cc(-c%10cccc%11ncsc%10%11)ccc98)c7)c7ncoc67)ccc54)c3)ccc(-c3ccc4c(ccc5ccccc54)c3)c21
InChIInChI=1S/C64H38N4OS/c1-68-34-65-60-54(25-27-56(62(60)68)45-17-22-49-38(31-45)10-9-37-5-2-3-6-48(37)49)43-15-20-50-39(29-43)11-13-41-32-46(18-23-52(41)50)57-28-26-55(61-63(57)69-35-66-61)44-16-21-51-40(30-44)12-14-42-33-47(19-24-53(42)51)58-7-4-8-59-64(58)70-36-67-59/h2-36H,1H3
InChIKeyZHVZEJPRTYNGDY-UHFFFAOYSA-N
XLogP17.58
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole?
The IUPAC name of 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole (CID 137458916) is 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole?
The canonical SMILES for 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole is Cn1cnc2c(-c3ccc4c(ccc5cc(-c6ccc(-c7ccc8c(ccc9cc(-c%10cccc%11ncsc%10%11)ccc98)c7)c7ncoc67)ccc54)c3)ccc(-c3ccc4c(ccc5ccccc54)c3)c21.
What is the InChIKey of 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole?
The InChIKey is ZHVZEJPRTYNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4OS/c1-68-34-65-60-54(25-27-56(62(60)68)45-17-22-49-38(31-45)10-9-37-5-2-3-6-48(37)49)43-15-20-50-39(29-43)11-13-41-32-46(18-23-52(41)50)57-28-26-55(61-63(57)69-35-66-61)44-16-21-51-40(30-44)12-14-42-33-47(19-24-53(42)51)58-7-4-8-59-64(58)70-36-67-59/h2-36H,1H3.
What are the key properties of 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole?
4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole has a molecular weight of 911.10 g/mol, XLogP of 17.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-7-[7-(1-methyl-7-phenanthren-2-ylbenzimidazol-4-yl)phenanthren-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).