2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C42H23FN6OS — CID 176627570

IUPAC2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)c1
InChIInChI=1S/C42H23FN6OS/c43-27-10-7-9-26(23-27)39-45-38(24-19-21-25(22-20-24)40-44-30-13-2-5-16-33(30)50-40)46-42(47-39)49-31-14-3-1-11-28(31)36-29-12-8-18-35-37(29)48(41(36)49)32-15-4-6-17-34(32)51-35/h1-23H
InChIKeyLCFMYNYLUYRTQS-UHFFFAOYSA-N
MW678.75 g/mol
LogP10.66
Rot. Bonds4

About 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176627570) has the molecular formula C42H23FN6OS and a molecular weight of 678.75 g/mol. Its IUPAC name is 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID176627570
Molecular FormulaC42H23FN6OS
Molecular Weight678.75 g/mol
Exact Mass678.16
IUPAC Name2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)c1
InChIInChI=1S/C42H23FN6OS/c43-27-10-7-9-26(23-27)39-45-38(24-19-21-25(22-20-24)40-44-30-13-2-5-16-33(30)50-40)46-42(47-39)49-31-14-3-1-11-28(31)36-29-12-8-18-35-37(29)48(41(36)49)32-15-4-6-17-34(32)51-35/h1-23H
InChIKeyLCFMYNYLUYRTQS-UHFFFAOYSA-N
XLogP10.66
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[4,6-Bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829913
2-[4-[4,6-Bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829949
2-[4-[4,6-Bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829956
2-[4-[4,6-Di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830018
2-[4-[4-(1-Benzothiophen-2-yl)-6-(4,5-dihydro-1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830020
2-[4-[4-[4-(4a,9a-Dihydrocarbazol-9-yl)phenyl]-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830028
2-[4-[4-(4-Carbazol-9-ylphenyl)-6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830050
2-[4-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 71277888
2-[4-[4,6-Bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 91091427
2-[4-[2-[4-(1,3-Benzoxazol-2-yl)phenyl]quinazolin-4-yl]phenyl]-1,3-benzoxazole
CID 117850765
2-[3-[3-[3-[3-(4,9-Diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 122628989
2-[3-[3-[3-(4,9-Diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 122628991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176627570) is 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is Fc1cccc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)n2)c1.
What is the InChIKey of 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is LCFMYNYLUYRTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23FN6OS/c43-27-10-7-9-26(23-27)39-45-38(24-19-21-25(22-20-24)40-44-30-13-2-5-16-33(30)50-40)46-42(47-39)49-31-14-3-1-11-28(31)36-29-12-8-18-35-37(29)48(41(36)49)32-15-4-6-17-34(32)51-35/h1-23H.
What are the key properties of 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 678.75 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176627570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).