16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

C56H32FN5OS — CID 177086031

IUPAC16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
SMILESFc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc2c1ccc1oc3ccc4nc(-c5ccccc5)sc4c3c12
InChIInChI=1S/C56H32FN5OS/c57-44-31-38(30-43-40(44)25-27-48-50(43)51-49(63-48)28-26-45-52(51)64-56(58-45)34-15-6-2-7-16-34)55-60-53(36-18-12-17-35(29-36)33-13-4-1-5-14-33)59-54(61-55)37-23-24-42-41-21-10-11-22-46(41)62(47(42)32-37)39-19-8-3-9-20-39/h1-32H
InChIKeyHUHAXTYACWHFRO-UHFFFAOYSA-N
MW841.97 g/mol
LogP15.11
Rot. Bonds6

About 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene

16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (PubChem CID 177086031) has the molecular formula C56H32FN5OS and a molecular weight of 841.97 g/mol. Its IUPAC name is 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
PubChem CID177086031
Molecular FormulaC56H32FN5OS
Molecular Weight841.97 g/mol
Exact Mass841.23
IUPAC Name16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
SMILESFc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc2c1ccc1oc3ccc4nc(-c5ccccc5)sc4c3c12
InChIInChI=1S/C56H32FN5OS/c57-44-31-38(30-43-40(44)25-27-48-50(43)51-49(63-48)28-26-45-52(51)64-56(58-45)34-15-6-2-7-16-34)55-60-53(36-18-12-17-35(29-36)33-13-4-1-5-14-33)59-54(61-55)37-23-24-42-41-21-10-11-22-46(41)62(47(42)32-37)39-19-8-3-9-20-39/h1-32H
InChIKeyHUHAXTYACWHFRO-UHFFFAOYSA-N
XLogP15.11
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.97
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The IUPAC name of 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene (CID 177086031) is 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene.
What is the SMILES notation for 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The canonical SMILES for 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is Fc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc2c1ccc1oc3ccc4nc(-c5ccccc5)sc4c3c12.
What is the InChIKey of 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
The InChIKey is HUHAXTYACWHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32FN5OS/c57-44-31-38(30-43-40(44)25-27-48-50(43)51-49(63-48)28-26-45-52(51)64-56(58-45)34-15-6-2-7-16-34)55-60-53(36-18-12-17-35(29-36)33-13-4-1-5-14-33)59-54(61-55)37-23-24-42-41-21-10-11-22-46(41)62(47(42)32-37)39-19-8-3-9-20-39/h1-32H.
What are the key properties of 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene?
16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene has a molecular weight of 841.97 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).