9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C49H35N3O — CID 166859966

IUPAC9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc2c(c1)oc1cccc(C3=CC(c4ccccc4)=NC(c4ccccc4)N3)c12
InChIInChI=1S/C49H35N3O/c1-49(2)37-21-11-9-18-33(37)46-38(49)26-27-42-47(46)35-19-10-12-22-41(35)52(42)32-24-25-36-44(28-32)53-43-23-13-20-34(45(36)43)40-29-39(30-14-5-3-6-15-30)50-48(51-40)31-16-7-4-8-17-31/h3-29,48,51H,1-2H3
InChIKeyMDHTXWVKMLZGLM-UHFFFAOYSA-N
MW681.84 g/mol
LogP12.12
Rot. Bonds4

About 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 166859966) has the molecular formula C49H35N3O and a molecular weight of 681.84 g/mol. Its IUPAC name is 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID166859966
Molecular FormulaC49H35N3O
Molecular Weight681.84 g/mol
Exact Mass681.28
IUPAC Name9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc2c(c1)oc1cccc(C3=CC(c4ccccc4)=NC(c4ccccc4)N3)c12
InChIInChI=1S/C49H35N3O/c1-49(2)37-21-11-9-18-33(37)46-38(49)26-27-42-47(46)35-19-10-12-22-41(35)52(42)32-24-25-36-44(28-32)53-43-23-13-20-34(45(36)43)40-29-39(30-14-5-3-6-15-30)50-48(51-40)31-16-7-4-8-17-31/h3-29,48,51H,1-2H3
InChIKeyMDHTXWVKMLZGLM-UHFFFAOYSA-N
XLogP12.12
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
14,14-dimethyl-9-[3-[4-phenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014421
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-7,7-dimethylindeno[2,1-b]carbazole;5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 158695305
9-[3-[2,6-bis[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126630761
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
3-[4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170681002
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
4-[7-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenylcarbazole
CID 170681025
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
12-dibenzofuran-3-yl-7,7-dimethylindeno[1,2-a]carbazole
CID 118502345
(3-carbazol-9-ylphenyl)-[4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-diphenylsilane
CID 140842311
11,11-dimethyl-5-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]indeno[1,2-b]carbazole
CID 146338085

Frequently Asked Questions

What is the IUPAC name of 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 166859966) is 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1ccc2c(c1)oc1cccc(C3=CC(c4ccccc4)=NC(c4ccccc4)N3)c12.
What is the InChIKey of 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is MDHTXWVKMLZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O/c1-49(2)37-21-11-9-18-33(37)46-38(49)26-27-42-47(46)35-19-10-12-22-41(35)52(42)32-24-25-36-44(28-32)53-43-23-13-20-34(45(36)43)40-29-39(30-14-5-3-6-15-30)50-48(51-40)31-16-7-4-8-17-31/h3-29,48,51H,1-2H3.
What are the key properties of 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 681.84 g/mol, XLogP of 12.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)dibenzofuran-3-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 166859966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).