12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]

C47H36N4 — CID 164819419

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C47H36N4/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)51-42-27-38-36-17-9-10-18-40(36)47(33-22-28-21-29(24-33)25-34(47)23-28)41(38)26-39(42)37-20-19-30-11-7-8-16-35(30)43(37)51/h1-20,26-29,33-34H,21-25H2
InChIKeyNAPJDHJAXQZICY-UHFFFAOYSA-N
MW656.83 g/mol
LogP11.18
Rot. Bonds3

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]

12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] (PubChem CID 164819419) has the molecular formula C47H36N4 and a molecular weight of 656.83 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane].

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
PubChem CID164819419
Molecular FormulaC47H36N4
Molecular Weight656.83 g/mol
Exact Mass656.29
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C47H36N4/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)51-42-27-38-36-17-9-10-18-40(36)47(33-22-28-21-29(24-33)25-34(47)23-28)41(38)26-39(42)37-20-19-30-11-7-8-16-35(30)43(37)51/h1-20,26-29,33-34H,21-25H2
InChIKeyNAPJDHJAXQZICY-UHFFFAOYSA-N
XLogP11.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] with MolForge

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Related Compounds

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]
CID 164819368
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-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
12-(4-tert-butylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene-16,2'-adamantane]
CID 164819378
12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 164819528
12-[3-(4-naphthalen-1-ylphenyl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-[4-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-(3-pyridin-2-ylnaphthalen-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 165071507
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165034164
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
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
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] (CID 164819419) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane].
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4ccc6ccccc6c43)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The InChIKey is NAPJDHJAXQZICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4/c1-3-12-31(13-4-1)44-48-45(32-14-5-2-6-15-32)50-46(49-44)51-42-27-38-36-17-9-10-18-40(36)47(33-22-28-21-29(24-33)25-34(47)23-28)41(38)26-39(42)37-20-19-30-11-7-8-16-35(30)43(37)51/h1-20,26-29,33-34H,21-25H2.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] has a molecular weight of 656.83 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane] is sourced from PubChem (CID 164819419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).