2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine

C54H41N3O — CID 167353759

IUPAC2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
SMILESCc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2cc(-c4ccc5c(c4)C4(c6ccc7ccccc7c6-5)C5CC6CC(C5)CC4C6)ccc23)n1
InChIInChI=1S/C54H41N3O/c1-31-9-5-7-13-41(31)53-56-51(35-11-3-2-4-12-35)55-52(57-53)38-17-20-44-43-19-15-37(29-48(43)58-49(44)30-38)36-16-21-45-47(28-36)54(39-24-32-23-33(26-39)27-40(54)25-32)46-22-18-34-10-6-8-14-42(34)50(45)46/h2-22,28-30,32-33,39-40H,23-27H2,1H3
InChIKeyNSMRQNLQIIUPNX-UHFFFAOYSA-N
MW747.94 g/mol
LogP13.62
Rot. Bonds4

About 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine

2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 167353759) has the molecular formula C54H41N3O and a molecular weight of 747.94 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID167353759
Molecular FormulaC54H41N3O
Molecular Weight747.94 g/mol
Exact Mass747.32
IUPAC Name2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
SMILESCc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2cc(-c4ccc5c(c4)C4(c6ccc7ccccc7c6-5)C5CC6CC(C5)CC4C6)ccc23)n1
InChIInChI=1S/C54H41N3O/c1-31-9-5-7-13-41(31)53-56-51(35-11-3-2-4-12-35)55-52(57-53)38-17-20-44-43-19-15-37(29-48(43)58-49(44)30-38)36-16-21-45-47(28-36)54(39-24-32-23-33(26-39)27-40(54)25-32)46-22-18-34-10-6-8-14-42(34)50(45)46/h2-22,28-30,32-33,39-40H,23-27H2,1H3
InChIKeyNSMRQNLQIIUPNX-UHFFFAOYSA-N
XLogP13.62
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808914
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2,4-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
2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166017952
2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353864
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808964
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
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-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine (CID 167353759) is 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine is Cc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2cc(-c4ccc5c(c4)C4(c6ccc7ccccc7c6-5)C5CC6CC(C5)CC4C6)ccc23)n1.
What is the InChIKey of 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is NSMRQNLQIIUPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3O/c1-31-9-5-7-13-41(31)53-56-51(35-11-3-2-4-12-35)55-52(57-53)38-17-20-44-43-19-15-37(29-48(43)58-49(44)30-38)36-16-21-45-47(28-36)54(39-24-32-23-33(26-39)27-40(54)25-32)46-22-18-34-10-6-8-14-42(34)50(45)46/h2-22,28-30,32-33,39-40H,23-27H2,1H3.
What are the key properties of 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine?
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 747.94 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 167353759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).