13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C48H30N2S — CID 129129091

IUPAC13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)c6sc7ccc8ccccc8c7c6n5)c4)c3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-2-11-31(12-3-1)32-23-25-33(26-24-32)36-16-8-17-37(29-36)38-18-9-19-39(30-38)48-49-45(42-22-10-15-34-13-4-6-20-40(34)42)47-46(50-48)44-41-21-7-5-14-35(41)27-28-43(44)51-47/h1-30H
InChIKeyXYBKYYHRXWXJFT-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 129129091) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID129129091
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)c6sc7ccc8ccccc8c7c6n5)c4)c3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-2-11-31(12-3-1)32-23-25-33(26-24-32)36-16-8-17-37(29-36)38-18-9-19-39(30-38)48-49-45(42-22-10-15-34-13-4-6-20-40(34)42)47-46(50-48)44-41-21-7-5-14-35(41)27-28-43(44)51-47/h1-30H
InChIKeyXYBKYYHRXWXJFT-UHFFFAOYSA-N
XLogP13.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 129129091) is 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)c6sc7ccc8ccccc8c7c6n5)c4)c3)cc2)cc1.
What is the InChIKey of 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is XYBKYYHRXWXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-11-31(12-3-1)32-23-25-33(26-24-32)36-16-8-17-37(29-36)38-18-9-19-39(30-38)48-49-45(42-22-10-15-34-13-4-6-20-40(34)42)47-46(50-48)44-41-21-7-5-14-35(41)27-28-43(44)51-47/h1-30H.
What are the key properties of 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 666.85 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-1-yl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 129129091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).