1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran

C49H32O — CID 177264878

IUPAC1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCC1(C)c2cccc3cc(-c4c5ccccc5c(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)c5ccccc45)c4cccc1c4c23
InChIInChI=1S/C49H32O/c1-49(2)40-20-9-12-31-28-39(37-19-10-21-41(49)48(37)45(31)40)46-35-15-5-3-13-33(35)44(34-14-4-6-16-36(34)46)30-26-24-29(25-27-30)32-18-11-23-43-47(32)38-17-7-8-22-42(38)50-43/h3-28H,1-2H3
InChIKeySZAQZIOUBOFFMS-UHFFFAOYSA-N
MW636.79 g/mol
LogP13.84
Rot. Bonds3

About 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran

1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 177264878) has the molecular formula C49H32O and a molecular weight of 636.79 g/mol. Its IUPAC name is 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
PubChem CID177264878
Molecular FormulaC49H32O
Molecular Weight636.79 g/mol
Exact Mass636.25
IUPAC Name1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCC1(C)c2cccc3cc(-c4c5ccccc5c(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)c5ccccc45)c4cccc1c4c23
InChIInChI=1S/C49H32O/c1-49(2)40-20-9-12-31-28-39(37-19-10-21-41(49)48(37)45(31)40)46-35-15-5-3-13-33(35)44(34-14-4-6-16-36(34)46)30-26-24-29(25-27-30)32-18-11-23-43-47(32)38-17-7-8-22-42(38)50-43/h3-28H,1-2H3
InChIKeySZAQZIOUBOFFMS-UHFFFAOYSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran with MolForge

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Related Compounds

1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 177264821
1-[4-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 177265153
1-[10-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 129174040
6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712084
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 118563907
15,15-dimethyl-6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;15,15-dimethyl-6-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;15,15-dimethyl-6-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;15,15-dimethyl-6-[10-(3-phenylphenyl)anthracen-9-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene;15,15-dimethyl-6-[10-(4-phenylphenyl)anthracen-9-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 163893863
14,14-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426120
4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415644
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177265135
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462
1-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-methyldibenzofuran
CID 158936600
1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 146651916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The IUPAC name of 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 177264878) is 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran.
What is the SMILES notation for 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The canonical SMILES for 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2cccc3cc(-c4c5ccccc5c(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)c5ccccc45)c4cccc1c4c23.
What is the InChIKey of 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The InChIKey is SZAQZIOUBOFFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)40-20-9-12-31-28-39(37-19-10-21-41(49)48(37)45(31)40)46-35-15-5-3-13-33(35)44(34-14-4-6-16-36(34)46)30-26-24-29(25-27-30)32-18-11-23-43-47(32)38-17-7-8-22-42(38)50-43/h3-28H,1-2H3.
What are the key properties of 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?
1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 636.79 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 177264878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).