2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine

C51H39N3 — CID 167353503

IUPAC2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C51H39N3/c1-2-9-33(10-3-1)34-17-19-36(20-18-34)48-52-49(54-50(53-48)43-16-8-14-35-11-6-7-15-42(35)43)39-21-22-46-44(29-39)45-28-37-12-4-5-13-38(37)30-47(45)51(46)40-24-31-23-32(26-40)27-41(51)25-31/h1-22,28-32,40-41H,23-27H2
InChIKeyTVEKVWOCFWRSTK-UHFFFAOYSA-N
MW693.89 g/mol
LogP12.57
Rot. Bonds4

About 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine

2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine (PubChem CID 167353503) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
PubChem CID167353503
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cc2)cc1
InChIInChI=1S/C51H39N3/c1-2-9-33(10-3-1)34-17-19-36(20-18-34)48-52-49(54-50(53-48)43-16-8-14-35-11-6-7-15-42(35)43)39-21-22-46-44(29-39)45-28-37-12-4-5-13-38(37)30-47(45)51(46)40-24-31-23-32(26-40)27-41(51)25-31/h1-22,28-32,40-41H,23-27H2
InChIKeyTVEKVWOCFWRSTK-UHFFFAOYSA-N
XLogP12.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-phenyl-4-pyridin-2-yl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353709
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-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
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-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 166018058
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
CID 164818888

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine (CID 167353503) is 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4cccc5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine?
The InChIKey is TVEKVWOCFWRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-2-9-33(10-3-1)34-17-19-36(20-18-34)48-52-49(54-50(53-48)43-16-8-14-35-11-6-7-15-42(35)43)39-21-22-46-44(29-39)45-28-37-12-4-5-13-38(37)30-47(45)51(46)40-24-31-23-32(26-40)27-41(51)25-31/h1-22,28-32,40-41H,23-27H2.
What are the key properties of 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine?
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 167353503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).