10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]

C57H39N3 — CID 134303834

IUPAC10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2cccc3c2-c2cc4ccccc4cc2C32c3ccccc3N(c3ccccc3)c3ccccc32)N=C1c1ccccc1
InChIInChI=1S/C57H39N3/c1-4-17-38(18-5-1)39-31-33-41(34-32-39)52-37-51(40-19-6-2-7-20-40)58-56(59-52)45-25-16-28-49-55(45)46-35-42-21-10-11-22-43(42)36-50(46)57(49)47-26-12-14-29-53(47)60(44-23-8-3-9-24-44)54-30-15-13-27-48(54)57/h1-37,56,59H
InChIKeyZEIROEKJAXFWCR-UHFFFAOYSA-N
MW765.96 g/mol
LogP13.79
Rot. Bonds5

About 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]

10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene] (PubChem CID 134303834) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene].

Molecular Properties

Compound Name10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]
PubChem CID134303834
Molecular FormulaC57H39N3
Molecular Weight765.96 g/mol
Exact Mass765.31
IUPAC Name10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2cccc3c2-c2cc4ccccc4cc2C32c3ccccc3N(c3ccccc3)c3ccccc32)N=C1c1ccccc1
InChIInChI=1S/C57H39N3/c1-4-17-38(18-5-1)39-31-33-41(34-32-39)52-37-51(40-19-6-2-7-20-40)58-56(59-52)45-25-16-28-49-55(45)46-35-42-21-10-11-22-43(42)36-50(46)57(49)47-26-12-14-29-53(47)60(44-23-8-3-9-24-44)54-30-15-13-27-48(54)57/h1-37,56,59H
InChIKeyZEIROEKJAXFWCR-UHFFFAOYSA-N
XLogP13.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263445
2-phenyl-6'-[3-[3-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene-13,9'-4a,9a-dihydrofluorene]
CID 134305246
10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
CID 134304722
2'-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-10-phenylspiro[acridine-9,11'-benzo[b]fluorene]
CID 134304045
4'-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521327
2'-[3-[3-[3-[(2S)-3,5-diphenyl-2H-pyrrol-2-yl]phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263212
10-phenyl-4'-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]spiro[acridine-9,9'-fluorene]
CID 146663709
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
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
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

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]?
The IUPAC name of 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene] (CID 134303834) is 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene].
What is the SMILES notation for 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]?
The canonical SMILES for 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene] is C1=C(c2ccc(-c3ccccc3)cc2)NC(c2cccc3c2-c2cc4ccccc4cc2C32c3ccccc3N(c3ccccc3)c3ccccc32)N=C1c1ccccc1.
What is the InChIKey of 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]?
The InChIKey is ZEIROEKJAXFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-4-17-38(18-5-1)39-31-33-41(34-32-39)52-37-51(40-19-6-2-7-20-40)58-56(59-52)45-25-16-28-49-55(45)46-35-42-21-10-11-22-43(42)36-50(46)57(49)47-26-12-14-29-53(47)60(44-23-8-3-9-24-44)54-30-15-13-27-48(54)57/h1-37,56,59H.
What are the key properties of 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene]?
10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene] has a molecular weight of 765.96 g/mol, XLogP of 13.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-4'-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]spiro[acridine-9,11'-benzo[b]fluorene] is sourced from PubChem (CID 134303834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).