4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine

C46H28N2S — CID 139337923

IUPAC4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-14-29(15-4-1)40-28-41(30-16-5-2-6-17-30)48-46(47-40)32-19-13-18-31(26-32)38-27-39-35-22-8-7-20-33(35)34-21-9-10-23-36(34)43(39)45-44(38)37-24-11-12-25-42(37)49-45/h1-28H
InChIKeyBQIBORZDXPBRDV-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine

4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine (PubChem CID 139337923) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
PubChem CID139337923
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-14-29(15-4-1)40-28-41(30-16-5-2-6-17-30)48-46(47-40)32-19-13-18-31(26-32)38-27-39-35-22-8-7-20-33(35)34-21-9-10-23-36(34)43(39)45-44(38)37-24-11-12-25-42(37)49-45/h1-28H
InChIKeyBQIBORZDXPBRDV-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-1,3,5-triazine
CID 139338000
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328892
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513268
4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160929844
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
CID 154595766
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
2-phenyl-4-(4-phenylphenyl)-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]pyrimidine
CID 134299696

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine (CID 139337923) is 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine?
The InChIKey is BQIBORZDXPBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-14-29(15-4-1)40-28-41(30-16-5-2-6-17-30)48-46(47-40)32-19-13-18-31(26-32)38-27-39-35-22-8-7-20-33(35)34-21-9-10-23-36(34)43(39)45-44(38)37-24-11-12-25-42(37)49-45/h1-28H.
What are the key properties of 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine?
4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine is sourced from PubChem (CID 139337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).