4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C45H30O — CID 122415644

IUPAC4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc5c4ccc4oc6ccccc6c45)c4ccccc34)ccc21
InChIInChI=1S/C45H30O/c1-45(2)38-20-9-7-12-29(38)37-26-27(22-24-39(37)45)42-32-13-3-5-15-34(32)43(35-16-6-4-14-33(35)42)30-18-11-19-31-28(30)23-25-41-44(31)36-17-8-10-21-40(36)46-41/h3-26H,1-2H3
InChIKeyAHHLAUDODOKPRX-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 122415644) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
PubChem CID122415644
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc5c4ccc4oc6ccccc6c45)c4ccccc34)ccc21
InChIInChI=1S/C45H30O/c1-45(2)38-20-9-7-12-29(38)37-26-27(22-24-39(37)45)42-32-13-3-5-15-34(32)43(35-16-6-4-14-33(35)42)30-18-11-19-31-28(30)23-25-41-44(31)36-17-8-10-21-40(36)46-41/h3-26H,1-2H3
InChIKeyAHHLAUDODOKPRX-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_2', 'substructure': 'N/A'}

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Related Compounds

5-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene
CID 153472081
22,22-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130226095
18-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163952762
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122425961
19-(10-dibenzofuran-3-ylanthracen-9-yl)-15,15-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130213267
7-(9,9-dimethylfluoren-3-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249943
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122425952
9-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-23,23-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130186172
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
2-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran;3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran;3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran;3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran;3-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 159087704
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 130211999

Frequently Asked Questions

What is the IUPAC name of 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 122415644) is 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc5c4ccc4oc6ccccc6c45)c4ccccc34)ccc21.
What is the InChIKey of 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
The InChIKey is AHHLAUDODOKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)38-20-9-7-12-29(38)37-26-27(22-24-39(37)45)42-32-13-3-5-15-34(32)43(35-16-6-4-14-33(35)42)30-18-11-19-31-28(30)23-25-41-44(31)36-17-8-10-21-40(36)46-41/h3-26H,1-2H3.
What are the key properties of 4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?
4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran 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-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 122415644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).