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

C45H35N3 — CID 167353589

IUPAC2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5c(cc4c3)C3(c4cc6ccccc6cc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C45H35N3/c1-3-9-29(10-4-1)42-46-43(30-11-5-2-6-12-30)48-44(47-42)34-16-15-33-24-39-38-23-31-13-7-8-14-32(31)25-40(38)45(41(39)26-35(33)22-34)36-18-27-17-28(20-36)21-37(45)19-27/h1-16,22-28,36-37H,17-21H2
InChIKeyRFOSYXMLUXIFFO-UHFFFAOYSA-N
MW617.80 g/mol
LogP10.90
Rot. Bonds3

About 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

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 (PubChem CID 167353589) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID167353589
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5c(cc4c3)C3(c4cc6ccccc6cc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C45H35N3/c1-3-9-29(10-4-1)42-46-43(30-11-5-2-6-12-30)48-44(47-42)34-16-15-33-24-39-38-23-31-13-7-8-14-32(31)25-40(38)45(41(39)26-35(33)22-34)36-18-27-17-28(20-36)21-37(45)19-27/h1-16,22-28,36-37H,17-21H2
InChIKeyRFOSYXMLUXIFFO-UHFFFAOYSA-N
XLogP10.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
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-[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-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
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-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017992
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
2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353616
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5c(cc4c3)C3(c4cc6ccccc6cc4-5)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 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?
The InChIKey is RFOSYXMLUXIFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-3-9-29(10-4-1)42-46-43(30-11-5-2-6-12-30)48-44(47-42)34-16-15-33-24-39-38-23-31-13-7-8-14-32(31)25-40(38)45(41(39)26-35(33)22-34)36-18-27-17-28(20-36)21-37(45)19-27/h1-16,22-28,36-37H,17-21H2.
What are the key properties of 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?
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 has a molecular weight of 617.80 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167353589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).