5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole

C56H30N4O2S2 — CID 137458646

IUPAC5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole
SMILESc1cc(-c2cccc3ncoc23)c2c(c1)ccc1c(-c3cc(-c4nc5cccc(-c6ccc7c(ccc8cc(-c9cccc%10ncsc9%10)ccc87)c6)c5s4)cc4ncoc34)cccc12
InChIInChI=1S/C56H30N4O2S2/c1-6-31-18-23-42-41(9-2-11-43(42)51(31)44(10-1)45-12-5-13-47-52(45)61-28-57-47)46-26-36(27-50-53(46)62-29-58-50)56-60-49-15-4-8-40(55(49)64-56)35-20-22-38-33(25-35)17-16-32-24-34(19-21-37(32)38)39-7-3-14-48-54(39)63-30-59-48/h1-30H
InChIKeyFJGZUJGMQIWZJF-UHFFFAOYSA-N
MW855.02 g/mol
LogP16.14
Rot. Bonds5

About 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole

5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole (PubChem CID 137458646) has the molecular formula C56H30N4O2S2 and a molecular weight of 855.02 g/mol. Its IUPAC name is 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole
PubChem CID137458646
Molecular FormulaC56H30N4O2S2
Molecular Weight855.02 g/mol
Exact Mass854.18
IUPAC Name5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole
SMILESc1cc(-c2cccc3ncoc23)c2c(c1)ccc1c(-c3cc(-c4nc5cccc(-c6ccc7c(ccc8cc(-c9cccc%10ncsc9%10)ccc87)c6)c5s4)cc4ncoc34)cccc12
InChIInChI=1S/C56H30N4O2S2/c1-6-31-18-23-42-41(9-2-11-43(42)51(31)44(10-1)45-12-5-13-47-52(45)61-28-57-47)46-26-36(27-50-53(46)62-29-58-50)56-60-49-15-4-8-40(55(49)64-56)35-20-22-38-33(25-35)17-16-32-24-34(19-21-37(32)38)39-7-3-14-48-54(39)63-30-59-48/h1-30H
InChIKeyFJGZUJGMQIWZJF-UHFFFAOYSA-N
XLogP16.14
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole (CID 137458646) is 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole is c1cc(-c2cccc3ncoc23)c2c(c1)ccc1c(-c3cc(-c4nc5cccc(-c6ccc7c(ccc8cc(-c9cccc%10ncsc9%10)ccc87)c6)c5s4)cc4ncoc34)cccc12.
What is the InChIKey of 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole?
The InChIKey is FJGZUJGMQIWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O2S2/c1-6-31-18-23-42-41(9-2-11-43(42)51(31)44(10-1)45-12-5-13-47-52(45)61-28-57-47)46-26-36(27-50-53(46)62-29-58-50)56-60-49-15-4-8-40(55(49)64-56)35-20-22-38-33(25-35)17-16-32-24-34(19-21-37(32)38)39-7-3-14-48-54(39)63-30-59-48/h1-30H.
What are the key properties of 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole?
5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole has a molecular weight of 855.02 g/mol, XLogP of 16.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[7-(1,3-benzothiazol-7-yl)phenanthren-2-yl]-1,3-benzothiazol-2-yl]-7-[5-(1,3-benzoxazol-7-yl)phenanthren-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).