(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine

C54H42N2 — CID 129310767

IUPAC(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)CC[C@H]([C@H]2N=C(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)C=C(c3ccc(Cc4ccccc4)cc3)N2)C1
InChIInChI=1S/C54H42N2/c1-3-13-36(14-4-1)33-37-23-25-40(26-24-37)51-35-52(56-53(55-51)41-29-27-39(28-30-41)38-15-5-2-6-16-38)42-31-32-46-45-19-9-12-22-49(45)54(50(46)34-42)47-20-10-7-17-43(47)44-18-8-11-21-48(44)54/h1-27,31-32,34-35,41,53,55H,28-30,33H2/t41-,53-/m1/s1
InChIKeyMRFYHIJVBKKZQL-FXCBHIEWSA-N
MW718.94 g/mol
LogP12.26
Rot. Bonds6

About (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine

(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine (PubChem CID 129310767) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine.

Molecular Properties

Compound Name(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine
PubChem CID129310767
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)CC[C@H]([C@H]2N=C(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)C=C(c3ccc(Cc4ccccc4)cc3)N2)C1
InChIInChI=1S/C54H42N2/c1-3-13-36(14-4-1)33-37-23-25-40(26-24-37)51-35-52(56-53(55-51)41-29-27-39(28-30-41)38-15-5-2-6-16-38)42-31-32-46-45-19-9-12-22-49(45)54(50(46)34-42)47-20-10-7-17-43(47)44-18-8-11-21-48(44)54/h1-27,31-32,34-35,41,53,55H,28-30,33H2/t41-,53-/m1/s1
InChIKeyMRFYHIJVBKKZQL-FXCBHIEWSA-N
XLogP12.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
2-[[4-[4-(9H-fluoren-9-ylmethyl)phenyl]phenyl]methyl]-9,9'-spirobi[fluorene]
CID 145077269
2-(4-bromophenyl)-9,9'-spirobi[fluorene];1-phenyl-4-[(4-phenylphenyl)methyl]benzene;4-phenyl-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 161198926
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
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-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2-benzylspiro[fluorene-9,9'-xanthene]
CID 155763710
4-dibenzofuran-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,2-dihydropyrimidine
CID 155443287
2-(4-benzylphenyl)-2',4'-diphenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]
CID 129084913
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine?
The IUPAC name of (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine (CID 129310767) is (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine.
What is the SMILES notation for (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine?
The canonical SMILES for (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine is C1=C(c2ccccc2)CC[C@H]([C@H]2N=C(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)C=C(c3ccc(Cc4ccccc4)cc3)N2)C1.
What is the InChIKey of (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine?
The InChIKey is MRFYHIJVBKKZQL-FXCBHIEWSA-N. The full InChI is InChI=1S/C54H42N2/c1-3-13-36(14-4-1)33-37-23-25-40(26-24-37)51-35-52(56-53(55-51)41-29-27-39(28-30-41)38-15-5-2-6-16-38)42-31-32-46-45-19-9-12-22-49(45)54(50(46)34-42)47-20-10-7-17-43(47)44-18-8-11-21-48(44)54/h1-27,31-32,34-35,41,53,55H,28-30,33H2/t41-,53-/m1/s1.
What are the key properties of (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine?
(2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine has a molecular weight of 718.94 g/mol, XLogP of 12.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(4-benzylphenyl)-2-[(1S)-4-phenylcyclohex-3-en-1-yl]-4-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydropyrimidine is sourced from PubChem (CID 129310767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).