1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran

C97H60O3 — CID 159810135

IUPAC1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc13)c1c2oc2ccccc21.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C49H32O.C48H28O2/c1-49(2)41-25-13-11-23-37(41)47-42(49)28-40(46-38-24-12-14-26-43(38)50-48(46)47)45-35-21-9-7-19-33(35)44(34-20-8-10-22-36(34)45)39-27-29-15-3-4-16-30(29)31-17-5-6-18-32(31)39;1-2-12-30-27-31(22-21-29(30)11-1)33-25-26-41(47-40-18-8-10-20-43(40)50-48(33)47)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)32-23-24-35-34-13-7-9-19-42(34)49-44(35)28-32/h3-28H,1-2H3;1-28H
InChIKeyNKXMZAZABVVJKO-UHFFFAOYSA-N
MW1273.54 g/mol
LogP27.79
Rot. Bonds5

About 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran

1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran (PubChem CID 159810135) has the molecular formula C97H60O3 and a molecular weight of 1273.54 g/mol. Its IUPAC name is 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran.

Molecular Properties

Compound Name1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
PubChem CID159810135
Molecular FormulaC97H60O3
Molecular Weight1273.54 g/mol
Exact Mass1272.45
IUPAC Name1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc13)c1c2oc2ccccc21.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C49H32O.C48H28O2/c1-49(2)41-25-13-11-23-37(41)47-42(49)28-40(46-38-24-12-14-26-43(38)50-48(46)47)45-35-21-9-7-19-33(35)44(34-20-8-10-22-36(34)45)39-27-29-15-3-4-16-30(29)31-17-5-6-18-32(31)39;1-2-12-30-27-31(22-21-29(30)11-1)33-25-26-41(47-40-18-8-10-20-43(40)50-48(33)47)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)32-23-24-35-34-13-7-9-19-42(34)49-44(35)28-32/h3-28H,1-2H3;1-28H
InChIKeyNKXMZAZABVVJKO-UHFFFAOYSA-N
XLogP27.79
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.54
LogP ≤ 527.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14,14-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 122426897
7,7-dimethyl-5-(10-naphthalen-1-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
CID 122415730
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(9,9-dimethylfluoren-2-yl)-6-picen-4-yl-1,3,5-triazine
CID 176587100
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-2-phenylanthracene;2,9-dinaphthalen-1-yl-10-naphthalen-2-ylanthracene;2,10-dinaphthalen-1-yl-9-naphthalen-2-ylanthracene;2,10-dinaphthalen-1-yl-9-(4-naphthalen-1-ylphenyl)anthracene;2,9-dinaphthalen-1-yl-10-phenanthren-9-ylanthracene;2-naphthalen-1-yl-9,10-dinaphthalen-2-ylanthracene;2-naphthalen-1-yl-10-naphthalen-2-yl-9-phenanthren-9-ylanthracene;2-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)dibenzofuran
CID 167540255
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 176587218
4-dibenzofuran-2-yl-1-(10-phenylanthracen-9-yl)dibenzofuran;4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzofuran
CID 158249190
7-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-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 134487829
11-(9,9-dimethylfluoren-2-yl)-6-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777590
1-(10-naphthalen-2-ylanthracen-9-yl)-3-phenyldibenzofuran;1-(10-naphthalen-2-ylanthracen-9-yl)-4-phenyldibenzofuran;3-naphthalen-2-yl-1-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 158475417
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
1-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran;1-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-[10-[6-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 165057953
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 130213656

Frequently Asked Questions

What is the IUPAC name of 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran?
The IUPAC name of 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran (CID 159810135) is 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran.
What is the SMILES notation for 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran?
The canonical SMILES for 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc13)c1c2oc2ccccc21.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)c4c3oc3ccccc34)ccc2c1.
What is the InChIKey of 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran?
The InChIKey is NKXMZAZABVVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O.C48H28O2/c1-49(2)41-25-13-11-23-37(41)47-42(49)28-40(46-38-24-12-14-26-43(38)50-48(46)47)45-35-21-9-7-19-33(35)44(34-20-8-10-22-36(34)45)39-27-29-15-3-4-16-30(29)31-17-5-6-18-32(31)39;1-2-12-30-27-31(22-21-29(30)11-1)33-25-26-41(47-40-18-8-10-20-43(40)50-48(33)47)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)32-23-24-35-34-13-7-9-19-42(34)49-44(35)28-32/h3-28H,1-2H3;1-28H.
What are the key properties of 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran?
1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran has a molecular weight of 1273.54 g/mol, XLogP of 27.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-dibenzofuran-3-ylanthracen-9-yl)-4-naphthalen-2-yldibenzofuran;7,7-dimethyl-5-(10-phenanthren-9-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 159810135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).