4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C46H27N3S — CID 134575225

IUPAC4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6ccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C46H27N3S/c1-2-13-28(14-3-1)29-15-12-16-30(27-29)45-47-43-37-22-9-11-24-40(37)50-44(43)46(48-45)49-38-23-10-8-21-36(38)42-39(49)26-25-35-33-19-5-4-17-31(33)32-18-6-7-20-34(32)41(35)42/h1-27H
InChIKeyKXCUUGVTQACMMT-UHFFFAOYSA-N
MW653.81 g/mol
LogP12.74
Rot. Bonds3

About 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134575225) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID134575225
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6ccc54)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C46H27N3S/c1-2-13-28(14-3-1)29-15-12-16-30(27-29)45-47-43-37-22-9-11-24-40(37)50-44(43)46(48-45)49-38-23-10-8-21-36(38)42-39(49)26-25-35-33-19-5-4-17-31(33)32-18-6-7-20-34(32)41(35)42/h1-27H
InChIKeyKXCUUGVTQACMMT-UHFFFAOYSA-N
XLogP12.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[3-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575229
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 122634800
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
2-(2-carbazol-9-ylphenyl)-4-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271552
12-[2-(3-phenylphenyl)quinazolin-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359133
4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122598874
2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138639864
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 135232303
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257

Frequently Asked Questions

What is the IUPAC name of 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 134575225) is 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6ccc54)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KXCUUGVTQACMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-13-28(14-3-1)29-15-12-16-30(27-29)45-47-43-37-22-9-11-24-40(37)50-44(43)46(48-45)49-38-23-10-8-21-36(38)42-39(49)26-25-35-33-19-5-4-17-31(33)32-18-6-7-20-34(32)41(35)42/h1-27H.
What are the key properties of 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134575225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).