2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C46H28N4S — CID 153452884

IUPAC2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(N4c5ccccc5-c5ccccc5-n5c4cc4cc6ccccc6cc45)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-2-13-29(14-3-1)43-45-44(37-21-8-11-24-41(37)51-45)48-46(47-43)32-17-12-18-34(26-32)49-38-22-9-6-19-35(38)36-20-7-10-23-39(36)50-40-27-31-16-5-4-15-30(31)25-33(40)28-42(49)50/h1-28H
InChIKeySEMVDZLYYHQVIX-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.73
Rot. Bonds3

About 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153452884) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153452884
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(N4c5ccccc5-c5ccccc5-n5c4cc4cc6ccccc6cc45)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-2-13-29(14-3-1)43-45-44(37-21-8-11-24-41(37)51-45)48-46(47-43)32-17-12-18-34(26-32)49-38-22-9-6-19-35(38)36-20-7-10-23-39(36)50-40-27-31-16-5-4-15-30(31)25-33(40)28-42(49)50/h1-28H
InChIKeySEMVDZLYYHQVIX-UHFFFAOYSA-N
XLogP12.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163641623
2-phenyl-4-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158178453
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
2-[3-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788624
2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789284

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 153452884) is 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(N4c5ccccc5-c5ccccc5-n5c4cc4cc6ccccc6cc45)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SEMVDZLYYHQVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-13-29(14-3-1)43-45-44(37-21-8-11-24-41(37)51-45)48-46(47-43)32-17-12-18-34(26-32)49-38-22-9-6-19-35(38)36-20-7-10-23-39(36)50-40-27-31-16-5-4-15-30(31)25-33(40)28-42(49)50/h1-28H.
What are the key properties of 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,14-diazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-14-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153452884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).