18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C48H30N2S — CID 129129178

IUPAC18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6sc7c8ccccc8c8ccccc8c7c56)c4)c3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-3-13-31(14-4-1)32-25-27-33(28-26-32)35-17-11-18-36(29-35)37-19-12-20-38(30-37)45-44-43-41-23-9-7-21-39(41)40-22-8-10-24-42(40)46(43)51-48(44)50-47(49-45)34-15-5-2-6-16-34/h1-30H
InChIKeyQGWGXDDDRFDEGO-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 129129178) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID129129178
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6sc7c8ccccc8c8ccccc8c7c56)c4)c3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-3-13-31(14-4-1)32-25-27-33(28-26-32)35-17-11-18-36(29-35)37-19-12-20-38(30-37)45-44-43-41-23-9-7-21-39(41)40-22-8-10-24-42(40)46(43)51-48(44)50-47(49-45)34-15-5-2-6-16-34/h1-30H
InChIKeyQGWGXDDDRFDEGO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 129129178) is 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6sc7c8ccccc8c8ccccc8c7c56)c4)c3)cc2)cc1.
What is the InChIKey of 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is QGWGXDDDRFDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-13-31(14-4-1)32-25-27-33(28-26-32)35-17-11-18-36(29-35)37-19-12-20-38(30-37)45-44-43-41-23-9-7-21-39(41)40-22-8-10-24-42(40)46(43)51-48(44)50-47(49-45)34-15-5-2-6-16-34/h1-30H.
What are the key properties of 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene 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 18-phenyl-16-[3-[3-(4-phenylphenyl)phenyl]phenyl]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 129129178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).