10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]

C52H46N4 — CID 163575994

IUPAC10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3nc(C45CC6CC(CC4C6)C5)nc(C45CC6CC(CC4C6)C5)n3)cc2)c2ccccc21
InChIInChI=1S/C52H46N4/c1-3-11-41-39(9-1)40-10-2-4-12-42(40)52(41)43-13-5-7-15-45(43)56(46-16-8-6-14-44(46)52)38-19-17-35(18-20-38)47-53-48(50-27-31-21-32(28-50)24-36(50)23-31)55-49(54-47)51-29-33-22-34(30-51)26-37(51)25-33/h1-20,31-34,36-37H,21-30H2
InChIKeyGDMVSDZTXQMNPB-UHFFFAOYSA-N
MW726.97 g/mol
LogP11.84
Rot. Bonds4

About 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]

10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene] (PubChem CID 163575994) has the molecular formula C52H46N4 and a molecular weight of 726.97 g/mol. Its IUPAC name is 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
PubChem CID163575994
Molecular FormulaC52H46N4
Molecular Weight726.97 g/mol
Exact Mass726.37
IUPAC Name10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3nc(C45CC6CC(CC4C6)C5)nc(C45CC6CC(CC4C6)C5)n3)cc2)c2ccccc21
InChIInChI=1S/C52H46N4/c1-3-11-41-39(9-1)40-10-2-4-12-42(40)52(41)43-13-5-7-15-45(43)56(46-16-8-6-14-44(46)52)38-19-17-35(18-20-38)47-53-48(50-27-31-21-32(28-50)24-36(50)23-31)55-49(54-47)51-29-33-22-34(30-51)26-37(51)25-33/h1-20,31-34,36-37H,21-30H2
InChIKeyGDMVSDZTXQMNPB-UHFFFAOYSA-N
XLogP11.84
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.97
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 146906159
10-[4-[4-(1-adamantyl)-6-(1-tricyclo[5.3.1.04,9]undecanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 146409245
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
2'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263896
4',10-diphenyl-2'-(4-phenylphenyl)spiro[acridine-9,5'-indeno[1,2-d]pyrimidine]
CID 118372549
2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
10-phenyl-2'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 160589680
2'-[3-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene] (CID 163575994) is 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3nc(C45CC6CC(CC4C6)C5)nc(C45CC6CC(CC4C6)C5)n3)cc2)c2ccccc21.
What is the InChIKey of 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]?
The InChIKey is GDMVSDZTXQMNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4/c1-3-11-41-39(9-1)40-10-2-4-12-42(40)52(41)43-13-5-7-15-45(43)56(46-16-8-6-14-44(46)52)38-19-17-35(18-20-38)47-53-48(50-27-31-21-32(28-50)24-36(50)23-31)55-49(54-47)51-29-33-22-34(30-51)26-37(51)25-33/h1-20,31-34,36-37H,21-30H2.
What are the key properties of 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]?
10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene] has a molecular weight of 726.97 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4,6-bis(3-tricyclo[3.3.1.03,7]nonanyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 163575994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).