4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C54H39N3S — CID 164819412

IUPAC4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)cc3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C54H39N3S/c1-2-11-34(12-3-1)51-48-42-15-7-9-17-46(42)58-53(48)56-52(55-51)35-18-21-38(22-19-35)57-44-24-20-33-10-4-5-13-39(33)47(44)49-45(57)25-23-41-40-14-6-8-16-43(40)54(50(41)49)36-27-31-26-32(29-36)30-37(54)28-31/h1-25,31-32,36-37H,26-30H2
InChIKeyZLMLVFZBDZBONU-UHFFFAOYSA-N
MW761.99 g/mol
LogP14.15
Rot. Bonds3

About 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 164819412) has the molecular formula C54H39N3S and a molecular weight of 761.99 g/mol. Its IUPAC name is 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID164819412
Molecular FormulaC54H39N3S
Molecular Weight761.99 g/mol
Exact Mass761.29
IUPAC Name4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)cc3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C54H39N3S/c1-2-11-34(12-3-1)51-48-42-15-7-9-17-46(42)58-53(48)56-52(55-51)35-18-21-38(22-19-35)57-44-24-20-33-10-4-5-13-39(33)47(44)49-45(57)25-23-41-40-14-6-8-16-43(40)54(50(41)49)36-27-31-26-32(29-36)30-37(54)28-31/h1-25,31-32,36-37H,26-30H2
InChIKeyZLMLVFZBDZBONU-UHFFFAOYSA-N
XLogP14.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-[4-(14-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)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
14-[6-(3-phenylquinoxalin-2-yl)naphthalen-2-yl]spiro[14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene-3,2'-adamantane]
CID 164819479
2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzofuro[2,3-d]pyrimidine;2-phenyl-4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 164967327
2-[8-(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)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 146491398
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,3,4,4-tetramethyl-15-azahexacyclo[12.11.0.02,11.05,10.016,25.019,24]pentacosa-1(14),2(11),5,7,9,12,16(25),17,19,21,23-undecaene
CID 163745396
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene-15,2'-adamantane];12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];24-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene-3,2'-adamantane];24-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 165022177
2-[4-(3'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 168803825
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
9-phenyl-3-(4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-7'-yl-1,3,5-triazin-2-yl)carbazole
CID 167353778
5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene
CID 158874616
24-[4-(4-carbazol-9-ylquinazolin-2-yl)phenyl]spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 164819473
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 164819412) is 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccc6c(c5c5c7ccccc7ccc54)C4(c5ccccc5-6)C5CC6CC(C5)CC4C6)cc3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZLMLVFZBDZBONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3S/c1-2-11-34(12-3-1)51-48-42-15-7-9-17-46(42)58-53(48)56-52(55-51)35-18-21-38(22-19-35)57-44-24-20-33-10-4-5-13-39(33)47(44)49-45(57)25-23-41-40-14-6-8-16-43(40)54(50(41)49)36-27-31-26-32(29-36)30-37(54)28-31/h1-25,31-32,36-37H,26-30H2.
What are the key properties of 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 761.99 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 164819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).