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

C59H43N3 — CID 129263707

IUPAC2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
SMILESC1=C(c2ccc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5N(c5ccccc5)c5ccccc54)c3)cc2)NC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C59H43N3/c1-4-17-41(18-5-1)54-39-55(61-58(60-54)43-19-6-2-7-20-43)42-33-31-40(32-34-42)44-21-16-22-45(37-44)46-35-36-49-48-25-10-11-26-50(48)59(53(49)38-46)51-27-12-14-29-56(51)62(47-23-8-3-9-24-47)57-30-15-13-28-52(57)59/h1-39,54,58,60-61H
InChIKeyMBJYKSLWZQFEDW-UHFFFAOYSA-N
MW794.01 g/mol
LogP14.14
Rot. Bonds6

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

2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] (PubChem CID 129263707) has the molecular formula C59H43N3 and a molecular weight of 794.01 g/mol. Its IUPAC name is 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
PubChem CID129263707
Molecular FormulaC59H43N3
Molecular Weight794.01 g/mol
Exact Mass793.35
IUPAC Name2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
SMILESC1=C(c2ccc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5N(c5ccccc5)c5ccccc54)c3)cc2)NC(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C59H43N3/c1-4-17-41(18-5-1)54-39-55(61-58(60-54)43-19-6-2-7-20-43)42-33-31-40(32-34-42)44-21-16-22-45(37-44)46-35-36-49-48-25-10-11-26-50(48)59(53(49)38-46)51-27-12-14-29-56(51)62(47-23-8-3-9-24-47)57-30-15-13-28-52(57)59/h1-39,54,58,60-61H
InChIKeyMBJYKSLWZQFEDW-UHFFFAOYSA-N
XLogP14.14
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
CID 134304045
2'-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263734
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 129263795
10-phenyl-2'-[3-[3-[4-(4-phenylphenyl)-1,2,3,8a-tetrahydroquinazolin-2-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263317
2'-[4-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263708
10-phenyl-2'-[3-[4-phenyl-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263663
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
4,6-diphenyl-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 129263547
2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263428
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'-[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-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?
The IUPAC name of 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] (CID 129263707) is 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene].
What is the SMILES notation for 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?
The canonical SMILES for 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] is C1=C(c2ccc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5N(c5ccccc5)c5ccccc54)c3)cc2)NC(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?
The InChIKey is MBJYKSLWZQFEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3/c1-4-17-41(18-5-1)54-39-55(61-58(60-54)43-19-6-2-7-20-43)42-33-31-40(32-34-42)44-21-16-22-45(37-44)46-35-36-49-48-25-10-11-26-50(48)59(53(49)38-46)51-27-12-14-29-56(51)62(47-23-8-3-9-24-47)57-30-15-13-28-52(57)59/h1-39,54,58,60-61H.
What are the key properties of 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]?
2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] has a molecular weight of 794.01 g/mol, XLogP of 14.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 129263707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).