11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C59H37N3S — CID 162703615

IUPAC11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7c8ccccc8ccc7c7sc8ccccc8c67)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H37N3S/c1-3-11-38(12-4-1)40-19-27-45(28-20-40)52-37-53(61-59(60-52)48-33-25-41(26-34-48)39-13-5-2-6-14-39)46-29-21-42(22-30-46)43-23-31-47(32-24-43)56-55-50-17-9-10-18-54(50)63-58(55)51-36-35-44-15-7-8-16-49(44)57(51)62-56/h1-37H
InChIKeyFZXBLMSNMWECHZ-UHFFFAOYSA-N
MW820.03 g/mol
LogP16.21
Rot. Bonds7

About 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 162703615) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID162703615
Molecular FormulaC59H37N3S
Molecular Weight820.03 g/mol
Exact Mass819.27
IUPAC Name11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7c8ccccc8ccc7c7sc8ccccc8c67)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H37N3S/c1-3-11-38(12-4-1)40-19-27-45(28-20-40)52-37-53(61-59(60-52)48-33-25-41(26-34-48)39-13-5-2-6-14-39)46-29-21-42(22-30-46)43-23-31-47(32-24-43)56-55-50-17-9-10-18-54(50)63-58(55)51-36-35-44-15-7-8-16-49(44)57(51)62-56/h1-37H
InChIKeyFZXBLMSNMWECHZ-UHFFFAOYSA-N
XLogP16.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 159503316
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 147047042
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 147338395
4-(4,6-diphenylpyrimidin-2-yl)-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline;3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 161151841
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 157406402
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 162703615) is 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7c8ccccc8ccc7c7sc8ccccc8c67)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is FZXBLMSNMWECHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-3-11-38(12-4-1)40-19-27-45(28-20-40)52-37-53(61-59(60-52)48-33-25-41(26-34-48)39-13-5-2-6-14-39)46-29-21-42(22-30-46)43-23-31-47(32-24-43)56-55-50-17-9-10-18-54(50)63-58(55)51-36-35-44-15-7-8-16-49(44)57(51)62-56/h1-37H.
What are the key properties of 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 820.03 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 162703615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).