2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]

C51H37N3 — CID 134304045

IUPAC2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
SMILESC1=C(c2ccccc2)NC(c2ccc3c(c2)C2(c4cc5ccccc5cc4-3)c3ccccc3N(c3ccccc3)c3ccccc32)NC1c1ccccc1
InChIInChI=1S/C51H37N3/c1-4-16-34(17-5-1)46-33-47(35-18-6-2-7-19-35)53-50(52-46)38-28-29-40-41-30-36-20-10-11-21-37(36)31-45(41)51(44(40)32-38)42-24-12-14-26-48(42)54(39-22-8-3-9-23-39)49-27-15-13-25-43(49)51/h1-33,46,50,52-53H
InChIKeyFPXYLPGHZDRPGG-UHFFFAOYSA-N
MW691.88 g/mol
LogP11.96
Rot. Bonds4

About 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]

2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene] (PubChem CID 134304045) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene].

Molecular Properties

Compound Name2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
PubChem CID134304045
Molecular FormulaC51H37N3
Molecular Weight691.88 g/mol
Exact Mass691.30
IUPAC Name2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
SMILESC1=C(c2ccccc2)NC(c2ccc3c(c2)C2(c4cc5ccccc5cc4-3)c3ccccc3N(c3ccccc3)c3ccccc32)NC1c1ccccc1
InChIInChI=1S/C51H37N3/c1-4-16-34(17-5-1)46-33-47(35-18-6-2-7-19-35)53-50(52-46)38-28-29-40-41-30-36-20-10-11-21-37(36)31-45(41)51(44(40)32-38)42-24-12-14-26-48(42)54(39-22-8-3-9-23-39)49-27-15-13-25-43(49)51/h1-33,46,50,52-53H
InChIKeyFPXYLPGHZDRPGG-UHFFFAOYSA-N
XLogP11.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263707
2'-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263734
10-phenyl-2'-[3-[3-[4-(4-phenylphenyl)-1,2,3,8a-tetrahydroquinazolin-2-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263317
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,2,3,4-tetrahydropyrimidine
CID 146321789
10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
CID 134304722
3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170065922
6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2,3,4-tetrahydropyrimidine
CID 174310216
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]
CID 134303834
10-phenyl-2'-[2-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263552
2'-[4-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263708
N-[4-(2',7'-dinaphthalen-2-ylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 143268865

Frequently Asked Questions

What is the IUPAC name of 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]?
The IUPAC name of 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene] (CID 134304045) is 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene].
What is the SMILES notation for 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]?
The canonical SMILES for 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene] is C1=C(c2ccccc2)NC(c2ccc3c(c2)C2(c4cc5ccccc5cc4-3)c3ccccc3N(c3ccccc3)c3ccccc32)NC1c1ccccc1.
What is the InChIKey of 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]?
The InChIKey is FPXYLPGHZDRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-4-16-34(17-5-1)46-33-47(35-18-6-2-7-19-35)53-50(52-46)38-28-29-40-41-30-36-20-10-11-21-37(36)31-45(41)51(44(40)32-38)42-24-12-14-26-48(42)54(39-22-8-3-9-23-39)49-27-15-13-25-43(49)51/h1-33,46,50,52-53H.
What are the key properties of 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]?
2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene] has a molecular weight of 691.88 g/mol, XLogP of 11.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene] is sourced from PubChem (CID 134304045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).