7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole

C46H27FN6O — CID 166583166

IUPAC7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccccc8)oc67)c5c43)n2)cc1
InChIInChI=1S/C46H27FN6O/c47-31-24-22-29(23-25-31)44-49-43(28-12-3-1-4-13-28)50-46(51-44)53-38-20-10-8-17-33(38)35-27-26-34-32-16-7-9-19-37(32)52(40(34)41(35)53)39-21-11-18-36-42(39)54-45(48-36)30-14-5-2-6-15-30/h1-27H
InChIKeyGQWVBMTVYWHMMD-UHFFFAOYSA-N
MW698.76 g/mol
LogP11.35
Rot. Bonds5

About 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole

7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 166583166) has the molecular formula C46H27FN6O and a molecular weight of 698.76 g/mol. Its IUPAC name is 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole
PubChem CID166583166
Molecular FormulaC46H27FN6O
Molecular Weight698.76 g/mol
Exact Mass698.22
IUPAC Name7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccccc8)oc67)c5c43)n2)cc1
InChIInChI=1S/C46H27FN6O/c47-31-24-22-29(23-25-31)44-49-43(28-12-3-1-4-13-28)50-46(51-44)53-38-20-10-8-17-33(38)35-27-26-34-32-16-7-9-19-37(32)52(40(34)41(35)53)39-21-11-18-36-42(39)54-45(48-36)30-14-5-2-6-15-30/h1-27H
InChIKeyGQWVBMTVYWHMMD-UHFFFAOYSA-N
XLogP11.35
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole?
The IUPAC name of 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole (CID 166583166) is 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole is Fc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccccc8)oc67)c5c43)n2)cc1.
What is the InChIKey of 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole?
The InChIKey is GQWVBMTVYWHMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27FN6O/c47-31-24-22-29(23-25-31)44-49-43(28-12-3-1-4-13-28)50-46(51-44)53-38-20-10-8-17-33(38)35-27-26-34-32-16-7-9-19-37(32)52(40(34)41(35)53)39-21-11-18-36-42(39)54-45(48-36)30-14-5-2-6-15-30/h1-27H.
What are the key properties of 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole?
7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 698.76 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 166583166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).