2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole

C43H25N5OS — CID 155366207

IUPAC2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6cc7ccccc7cc6s5)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C43H25N5OS/c1-2-12-30(13-3-1)47-38-16-8-6-14-33(38)46-43(47)48-36-20-18-28(41-44-34-15-7-9-17-39(34)49-41)22-31(36)32-23-29(19-21-37(32)48)42-45-35-24-26-10-4-5-11-27(26)25-40(35)50-42/h1-25H
InChIKeyMEVLQYUFHSGULB-UHFFFAOYSA-N
MW659.77 g/mol
LogP11.36
Rot. Bonds4

About 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole

2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366207) has the molecular formula C43H25N5OS and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366207
Molecular FormulaC43H25N5OS
Molecular Weight659.77 g/mol
Exact Mass659.18
IUPAC Name2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6cc7ccccc7cc6s5)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C43H25N5OS/c1-2-12-30(13-3-1)47-38-16-8-6-14-33(38)46-43(47)48-36-20-18-28(41-44-34-15-7-9-17-39(34)49-41)22-31(36)32-23-29(19-21-37(32)48)42-45-35-24-26-10-4-5-11-27(26)25-40(35)50-42/h1-25H
InChIKeyMEVLQYUFHSGULB-UHFFFAOYSA-N
XLogP11.36
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole (CID 155366207) is 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole is c1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6cc7ccccc7cc6s5)ccc43)nc3ccccc32)cc1.
What is the InChIKey of 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is MEVLQYUFHSGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5OS/c1-2-12-30(13-3-1)47-38-16-8-6-14-33(38)46-43(47)48-36-20-18-28(41-44-34-15-7-9-17-39(34)49-41)22-31(36)32-23-29(19-21-37(32)48)42-45-35-24-26-10-4-5-11-27(26)25-40(35)50-42/h1-25H.
What are the key properties of 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 659.77 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzo[f][1,3]benzothiazol-2-yl-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).