(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine

C46H42N2 — CID 167119193

IUPAC(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
SMILESC1=CCCC(C2=NC(C3=CC=CC(C4=CCC(c5ccccc5)C(c5ccccc5)=C4)C3)=N[C@H](C3C=CC(c4ccccc4)=CC3)C2)=C1
InChIInChI=1S/C46H42N2/c1-5-14-33(15-6-1)34-24-26-38(27-25-34)45-32-44(37-20-11-4-12-21-37)47-46(48-45)41-23-13-22-39(30-41)40-28-29-42(35-16-7-2-8-17-35)43(31-40)36-18-9-3-10-19-36/h1-11,13-20,22-26,28,31,38-39,42,45H,12,21,27,29-30,32H2/t38?,39?,42?,45-/m0/s1
InChIKeyXMNIPZJYTSAQOT-RKHRPQPDSA-N
MW622.86 g/mol
LogP11.23
Rot. Bonds7

About (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine

(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine (PubChem CID 167119193) has the molecular formula C46H42N2 and a molecular weight of 622.86 g/mol. Its IUPAC name is (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine.

Molecular Properties

Compound Name(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
PubChem CID167119193
Molecular FormulaC46H42N2
Molecular Weight622.86 g/mol
Exact Mass622.33
IUPAC Name(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
SMILESC1=CCCC(C2=NC(C3=CC=CC(C4=CCC(c5ccccc5)C(c5ccccc5)=C4)C3)=N[C@H](C3C=CC(c4ccccc4)=CC3)C2)=C1
InChIInChI=1S/C46H42N2/c1-5-14-33(15-6-1)34-24-26-38(27-25-34)45-32-44(37-20-11-4-12-21-37)47-46(48-45)41-23-13-22-39(30-41)40-28-29-42(35-16-7-2-8-17-35)43(31-40)36-18-9-3-10-19-36/h1-11,13-20,22-26,28,31,38-39,42,45H,12,21,27,29-30,32H2/t38?,39?,42?,45-/m0/s1
InChIKeyXMNIPZJYTSAQOT-RKHRPQPDSA-N
XLogP11.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine?
The IUPAC name of (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine (CID 167119193) is (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine.
What is the SMILES notation for (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine?
The canonical SMILES for (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine is C1=CCCC(C2=NC(C3=CC=CC(C4=CCC(c5ccccc5)C(c5ccccc5)=C4)C3)=N[C@H](C3C=CC(c4ccccc4)=CC3)C2)=C1.
What is the InChIKey of (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine?
The InChIKey is XMNIPZJYTSAQOT-RKHRPQPDSA-N. The full InChI is InChI=1S/C46H42N2/c1-5-14-33(15-6-1)34-24-26-38(27-25-34)45-32-44(37-20-11-4-12-21-37)47-46(48-45)41-23-13-22-39(30-41)40-28-29-42(35-16-7-2-8-17-35)43(31-40)36-18-9-3-10-19-36/h1-11,13-20,22-26,28,31,38-39,42,45H,12,21,27,29-30,32H2/t38?,39?,42?,45-/m0/s1.
What are the key properties of (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine?
(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine has a molecular weight of 622.86 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine is sourced from PubChem (CID 167119193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).