1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran

C55H54O — CID 167347261

IUPAC1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran
SMILESCc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(-c4c5c(C)c(C)c(C)c(C)c5c(-c5ccc6c(ccc7ccccc76)c5)c5c(C)c(C)c(C)c(C)c45)c32)c1C
InChIInChI=1S/C55H54O/c1-25-27(3)34(10)47-45(32(25)8)51(42-22-23-44-41(24-42)21-20-40-18-16-17-19-43(40)44)46-33(9)26(2)28(4)35(11)48(46)52(47)49-36(12)31(7)39(15)55-53(49)50-37(13)29(5)30(6)38(14)54(50)56-55/h16-24H,1-15H3
InChIKeyNCKOGTRGDUUWCK-UHFFFAOYSA-N
MW731.04 g/mol
LogP16.16
Rot. Bonds2

About 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran

1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 167347261) has the molecular formula C55H54O and a molecular weight of 731.04 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran
PubChem CID167347261
Molecular FormulaC55H54O
Molecular Weight731.04 g/mol
Exact Mass730.42
IUPAC Name1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran
SMILESCc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(-c4c5c(C)c(C)c(C)c(C)c5c(-c5ccc6c(ccc7ccccc76)c5)c5c(C)c(C)c(C)c(C)c45)c32)c1C
InChIInChI=1S/C55H54O/c1-25-27(3)34(10)47-45(32(25)8)51(42-22-23-44-41(24-42)21-20-40-18-16-17-19-43(40)44)46-33(9)26(2)28(4)35(11)48(46)52(47)49-36(12)31(7)39(15)55-53(49)50-37(13)29(5)30(6)38(14)54(50)56-55/h16-24H,1-15H3
InChIKeyNCKOGTRGDUUWCK-UHFFFAOYSA-N
XLogP16.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 516.16
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'}

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Related Compounds

2-[1,2,3,4,5,6,7,8-octamethyl-10-(1,3,4,5,6,7,8,9,10-nonamethylphenanthren-2-yl)anthracen-9-yl]dibenzofuran
CID 167347055
2-(1,2,3,4,5,6,7,8-octamethyl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 167651141
1-(1,2,3,4,5,6,7,8-octamethyl-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687293
6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 139469551
8-(10-benzo[g]phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170679872
2-naphthalen-2-ylphenanthrene
CID 90738367
9-methyl-10-phenanthren-3-ylanthracene
CID 123866149
4,5-dimethyl-10-naphthalen-2-yl-9-naphtho[1,2-b][1]benzofuran-9-yl-2,7-dihydroanthracene-2,7-diide-1,3,6,8-tetrol;uranium
CID 161006179
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-(1,2,3,4,5,6,7,8-octamethyl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687087

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran (CID 167347261) is 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran is Cc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(-c4c5c(C)c(C)c(C)c(C)c5c(-c5ccc6c(ccc7ccccc76)c5)c5c(C)c(C)c(C)c(C)c45)c32)c1C.
What is the InChIKey of 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran?
The InChIKey is NCKOGTRGDUUWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54O/c1-25-27(3)34(10)47-45(32(25)8)51(42-22-23-44-41(24-42)21-20-40-18-16-17-19-43(40)44)46-33(9)26(2)28(4)35(11)48(46)52(47)49-36(12)31(7)39(15)55-53(49)50-37(13)29(5)30(6)38(14)54(50)56-55/h16-24H,1-15H3.
What are the key properties of 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran?
1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 731.04 g/mol, XLogP of 16.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptamethyl-9-(1,2,3,4,5,6,7,8-octamethyl-10-phenanthren-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167347261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).