2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine

C47H35N3S — CID 168834615

IUPAC2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccc6c(sc7c8ccccc8ccc67)c5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C47H35N3S/c1-3-10-30(11-4-1)44-48-45(31-12-5-2-6-13-31)50-46(49-44)32-16-18-38-40(26-32)47(33-22-27-21-28(24-33)25-34(47)23-27)39-20-19-37-36-17-15-29-9-7-8-14-35(29)42(36)51-43(37)41(38)39/h1-20,26-28,33-34H,21-25H2
InChIKeyKEDOWDAYEVUGTQ-UHFFFAOYSA-N
MW673.89 g/mol
LogP12.12
Rot. Bonds3

About 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine

2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine (PubChem CID 168834615) has the molecular formula C47H35N3S and a molecular weight of 673.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine
PubChem CID168834615
Molecular FormulaC47H35N3S
Molecular Weight673.89 g/mol
Exact Mass673.26
IUPAC Name2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccc6c(sc7c8ccccc8ccc67)c5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C47H35N3S/c1-3-10-30(11-4-1)44-48-45(31-12-5-2-6-13-31)50-46(49-44)32-16-18-38-40(26-32)47(33-22-27-21-28(24-33)25-34(47)23-27)39-20-19-37-36-17-15-29-9-7-8-14-35(29)42(36)51-43(37)41(38)39/h1-20,26-28,33-34H,21-25H2
InChIKeyKEDOWDAYEVUGTQ-UHFFFAOYSA-N
XLogP12.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.89
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 167353759
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2,4-diphenyl-6-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-yl-1,3,5-triazine
CID 167353589
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine (CID 168834615) is 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccc6c(sc7c8ccccc8ccc67)c5-4)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine?
The InChIKey is KEDOWDAYEVUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3S/c1-3-10-30(11-4-1)44-48-45(31-12-5-2-6-13-31)50-46(49-44)32-16-18-38-40(26-32)47(33-22-27-21-28(24-33)25-34(47)23-27)39-20-19-37-36-17-15-29-9-7-8-14-35(29)42(36)51-43(37)41(38)39/h1-20,26-28,33-34H,21-25H2.
What are the key properties of 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine?
2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine has a molecular weight of 673.89 g/mol, XLogP of 12.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[24-thiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene-9,2'-adamantane]-6-yl-1,3,5-triazine is sourced from PubChem (CID 168834615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).