2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine

C48H30N2S — CID 171585641

IUPAC2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4c3sc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C48H30N2S/c1-4-14-31(15-5-1)37-24-38(26-39(25-37)44-30-43(32-16-6-2-7-17-32)49-48(50-44)33-18-8-3-9-19-33)41-28-36-22-12-13-23-40(36)46-42-27-34-20-10-11-21-35(34)29-45(42)51-47(41)46/h1-30H
InChIKeyKMNGZTVATSMWON-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine

2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine (PubChem CID 171585641) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
PubChem CID171585641
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4c3sc3cc5ccccc5cc34)c2)cc1
InChIInChI=1S/C48H30N2S/c1-4-14-31(15-5-1)37-24-38(26-39(25-37)44-30-43(32-16-6-2-7-17-32)49-48(50-44)33-18-8-3-9-19-33)41-28-36-22-12-13-23-40(36)46-42-27-34-20-10-11-21-35(34)29-45(42)51-47(41)46/h1-30H
InChIKeyKMNGZTVATSMWON-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 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171582736
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583606
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171583486
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
2,4-diphenyl-6-[3-[3-[6-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-yl]phenyl]phenyl]-1,3,5-triazine
CID 134430186
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 153289591
4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine
CID 163536610
2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845381
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine (CID 171585641) is 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4c3sc3cc5ccccc5cc34)c2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine?
The InChIKey is KMNGZTVATSMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-4-14-31(15-5-1)37-24-38(26-39(25-37)44-30-43(32-16-6-2-7-17-32)49-48(50-44)33-18-8-3-9-19-33)41-28-36-22-12-13-23-40(36)46-42-27-34-20-10-11-21-35(34)29-45(42)51-47(41)46/h1-30H.
What are the key properties of 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine?
2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine 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 2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine is sourced from PubChem (CID 171585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).