4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran

C45H30O — CID 121444171

IUPAC4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc4c3cc21
InChIInChI=1S/C45H30O/c1-45(2)41-19-7-5-15-34(41)40-25-38-32-14-4-3-13-31(32)37-24-28(21-22-33(37)39(38)26-42(40)45)27-11-9-12-29(23-27)30-17-10-18-36-35-16-6-8-20-43(35)46-44(30)36/h3-26H,1-2H3
InChIKeyYXXWMUJUCLOFMG-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran

4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran (PubChem CID 121444171) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran
PubChem CID121444171
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc4c3cc21
InChIInChI=1S/C45H30O/c1-45(2)41-19-7-5-15-34(41)40-25-38-32-14-4-3-13-31(32)37-24-28(21-22-33(37)39(38)26-42(40)45)27-11-9-12-29(23-27)30-17-10-18-36-35-16-6-8-20-43(35)46-44(30)36/h3-26H,1-2H3
InChIKeyYXXWMUJUCLOFMG-UHFFFAOYSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran with MolForge

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Related Compounds

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826
4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran
CID 118360081
5-(9,9-dimethyl-7-triphenylen-2-ylfluoren-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163474399
3-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[2,3-b][1]benzofuran;4-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[2,3-b][1]benzofuran;7,7-dimethyl-1-triphenylen-2-ylfluoreno[2,3-b][1]benzofuran;7,7-dimethyl-2-triphenylen-2-ylfluoreno[2,3-b][1]benzofuran;7,7-dimethyl-3-triphenylen-2-ylfluoreno[2,3-b][1]benzofuran;7,7-dimethyl-4-triphenylen-2-ylfluoreno[2,3-b][1]benzofuran
CID 160855811
10-(3-dibenzofuran-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 118553057
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964212
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]triphenylen-2-amine
CID 118405775
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-triphenylen-2-ylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-[4-(4-triphenylen-2-ylphenyl)phenyl]fluoren-2-amine
CID 159965334
7,7-dimethyl-4-phenylfluoreno[2,3-b][1]benzofuran
CID 158538604
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)triphenylen-2-amine
CID 118214526
12-[3-[3-[5-(3-dibenzofuran-4-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]phenyl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 123161041
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338

Frequently Asked Questions

What is the IUPAC name of 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran?
The IUPAC name of 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran (CID 121444171) is 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran.
What is the SMILES notation for 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran?
The canonical SMILES for 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)ccc4c3cc21.
What is the InChIKey of 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran?
The InChIKey is YXXWMUJUCLOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)41-19-7-5-15-34(41)40-25-38-32-14-4-3-13-31(32)37-24-28(21-22-33(37)39(38)26-42(40)45)27-11-9-12-29(23-27)30-17-10-18-36-35-16-6-8-20-43(35)46-44(30)36/h3-26H,1-2H3.
What are the key properties of 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran?
4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran has a molecular weight of 586.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran is sourced from PubChem (CID 121444171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).