2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole

C48H26N2O2S2 — CID 58501110

IUPAC2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc2cc3c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c4ccccc4c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c3cc2c1
InChIInChI=1S/C48H26N2O2S2/c1-2-14-28-26-34-33(25-27(28)13-1)41(45-43(31-17-5-11-23-39(31)53-45)47-49-35-19-7-9-21-37(35)51-47)29-15-3-4-16-30(29)42(34)46-44(32-18-6-12-24-40(32)54-46)48-50-36-20-8-10-22-38(36)52-48/h1-26H
InChIKeyCPKOMBUPVAJFME-UHFFFAOYSA-N
MW726.88 g/mol
LogP14.53
Rot. Bonds4

About 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole

2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole (PubChem CID 58501110) has the molecular formula C48H26N2O2S2 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole
PubChem CID58501110
Molecular FormulaC48H26N2O2S2
Molecular Weight726.88 g/mol
Exact Mass726.14
IUPAC Name2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc2cc3c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c4ccccc4c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c3cc2c1
InChIInChI=1S/C48H26N2O2S2/c1-2-14-28-26-34-33(25-27(28)13-1)41(45-43(31-17-5-11-23-39(31)53-45)47-49-35-19-7-9-21-37(35)51-47)29-15-3-4-16-30(29)42(34)46-44(32-18-6-12-24-40(32)54-46)48-50-36-20-8-10-22-38(36)52-48/h1-26H
InChIKeyCPKOMBUPVAJFME-UHFFFAOYSA-N
XLogP14.53
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole (CID 58501110) is 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole is c1ccc2cc3c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c4ccccc4c(-c4sc5ccccc5c4-c4nc5ccccc5o4)c3cc2c1.
What is the InChIKey of 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole?
The InChIKey is CPKOMBUPVAJFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2O2S2/c1-2-14-28-26-34-33(25-27(28)13-1)41(45-43(31-17-5-11-23-39(31)53-45)47-49-35-19-7-9-21-37(35)51-47)29-15-3-4-16-30(29)42(34)46-44(32-18-6-12-24-40(32)54-46)48-50-36-20-8-10-22-38(36)52-48/h1-26H.
What are the key properties of 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole?
2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole has a molecular weight of 726.88 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[12-[3-(1,3-benzoxazol-2-yl)-1-benzothiophen-2-yl]tetracen-5-yl]-1-benzothiophen-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 58501110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).