9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole

C40H33N3O — CID 163902590

IUPAC9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(C4=CC(c5ccccc5)NC(c5ccc6oc7ccccc7c6c5)N4)cc3)C2CC1
InChIInChI=1S/C40H33N3O/c1-2-10-26(11-3-1)34-25-35(42-40(41-34)28-20-23-39-33(24-28)32-14-6-9-17-38(32)44-39)27-18-21-29(22-19-27)43-36-15-7-4-12-30(36)31-13-5-8-16-37(31)43/h1-7,9-15,17-25,31,34,37,40-42H,8,16H2
InChIKeyQLDNSOARVBYHOJ-UHFFFAOYSA-N
MW571.72 g/mol
LogP9.51
Rot. Bonds4

About 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole

9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole (PubChem CID 163902590) has the molecular formula C40H33N3O and a molecular weight of 571.72 g/mol. Its IUPAC name is 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
PubChem CID163902590
Molecular FormulaC40H33N3O
Molecular Weight571.72 g/mol
Exact Mass571.26
IUPAC Name9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(C4=CC(c5ccccc5)NC(c5ccc6oc7ccccc7c6c5)N4)cc3)C2CC1
InChIInChI=1S/C40H33N3O/c1-2-10-26(11-3-1)34-25-35(42-40(41-34)28-20-23-39-33(24-28)32-14-6-9-17-38(32)44-39)27-18-21-29(22-19-27)43-36-15-7-4-12-30(36)31-13-5-8-16-37(31)43/h1-7,9-15,17-25,31,34,37,40-42H,8,16H2
InChIKeyQLDNSOARVBYHOJ-UHFFFAOYSA-N
XLogP9.51
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129311052
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 130374560
9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole
CID 166962293
3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile
CID 145067665
9-dibenzofuran-4-yl-2-[4-phenyl-2-[4-(3-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidin-6-yl]carbazole
CID 139555183
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677982
2-dibenzofuran-4-yl-9-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466987
3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170065922
2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 126614462

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The IUPAC name of 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole (CID 163902590) is 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole is C1=CC2c3ccccc3N(c3ccc(C4=CC(c5ccccc5)NC(c5ccc6oc7ccccc7c6c5)N4)cc3)C2CC1.
What is the InChIKey of 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The InChIKey is QLDNSOARVBYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3O/c1-2-10-26(11-3-1)34-25-35(42-40(41-34)28-20-23-39-33(24-28)32-14-6-9-17-38(32)44-39)27-18-21-29(22-19-27)43-36-15-7-4-12-30(36)31-13-5-8-16-37(31)43/h1-7,9-15,17-25,31,34,37,40-42H,8,16H2.
What are the key properties of 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole?
9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole has a molecular weight of 571.72 g/mol, XLogP of 9.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 163902590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).