6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline

C49H35N3O — CID 155018575

IUPAC6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline
SMILESC1=CC2=c3c(oc4ccccc34)=C(c3ccc(C4=NC(c5ccc(-c6cc7c(c8c6C=CC8)CC=C7)cc5)C=C(c5ccccc5)N4)cc3)NC2C=C1
InChIInChI=1S/C49H35N3O/c1-2-10-31(11-3-1)43-29-44(32-22-20-30(21-23-32)41-28-35-12-8-15-36(35)37-16-9-17-38(37)41)52-49(51-43)34-26-24-33(25-27-34)47-48-46(39-13-4-6-18-42(39)50-47)40-14-5-7-19-45(40)53-48/h1-14,17-29,42,44,50H,15-16H2,(H,51,52)
InChIKeyXSGYIPDPNVCANA-UHFFFAOYSA-N
MW681.84 g/mol
LogP8.78
Rot. Bonds5

About 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline

6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline (PubChem CID 155018575) has the molecular formula C49H35N3O and a molecular weight of 681.84 g/mol. Its IUPAC name is 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline
PubChem CID155018575
Molecular FormulaC49H35N3O
Molecular Weight681.84 g/mol
Exact Mass681.28
IUPAC Name6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline
SMILESC1=CC2=c3c(oc4ccccc34)=C(c3ccc(C4=NC(c5ccc(-c6cc7c(c8c6C=CC8)CC=C7)cc5)C=C(c5ccccc5)N4)cc3)NC2C=C1
InChIInChI=1S/C49H35N3O/c1-2-10-31(11-3-1)43-29-44(32-22-20-30(21-23-32)41-28-35-12-8-15-36(35)37-16-9-17-38(37)41)52-49(51-43)34-26-24-33(25-27-34)47-48-46(39-13-4-6-18-42(39)50-47)40-14-5-7-19-45(40)53-48/h1-14,17-29,42,44,50H,15-16H2,(H,51,52)
InChIKeyXSGYIPDPNVCANA-UHFFFAOYSA-N
XLogP8.78
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline with MolForge

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Related Compounds

2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
2-[3-[6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170071878
9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
6-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
CID 155019037
4-[3-dibenzofuran-4-yl-5-(1,2-dihydrodibenzofuran-4-yl)phenyl]-6-(3-dibenzofuran-4-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
CID 130374561
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline (CID 155018575) is 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline is C1=CC2=c3c(oc4ccccc34)=C(c3ccc(C4=NC(c5ccc(-c6cc7c(c8c6C=CC8)CC=C7)cc5)C=C(c5ccccc5)N4)cc3)NC2C=C1.
What is the InChIKey of 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline?
The InChIKey is XSGYIPDPNVCANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O/c1-2-10-31(11-3-1)43-29-44(32-22-20-30(21-23-32)41-28-35-12-8-15-36(35)37-16-9-17-38(37)41)52-49(51-43)34-26-24-33(25-27-34)47-48-46(39-13-4-6-18-42(39)50-47)40-14-5-7-19-45(40)53-48/h1-14,17-29,42,44,50H,15-16H2,(H,51,52).
What are the key properties of 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline?
6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline has a molecular weight of 681.84 g/mol, XLogP of 8.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-(1,8-dihydro-as-indacen-4-yl)phenyl]-6-phenyl-1,4-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 155018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).