2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran

C58H40O2 — CID 155454439

IUPAC2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran
SMILESCc1ccc2oc3ccc(C(c4ccccc4)c4cc5c6ccccc6c(C(c6ccccc6)c6ccc7oc8ccc(C)cc8c7c6)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C58H40O2/c1-35-21-25-53-47(29-35)49-31-39(23-27-55(49)59-53)57(37-13-5-3-6-14-37)51-33-45-42-18-10-12-20-44(42)52(34-46(45)41-17-9-11-19-43(41)51)58(38-15-7-4-8-16-38)40-24-28-56-50(32-40)48-30-36(2)22-26-54(48)60-56/h3-34,57-58H,1-2H3
InChIKeyKNQKWFDKJVEJSC-UHFFFAOYSA-N
MW768.96 g/mol
LogP15.92
Rot. Bonds6

About 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran

2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran (PubChem CID 155454439) has the molecular formula C58H40O2 and a molecular weight of 768.96 g/mol. Its IUPAC name is 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran.

Molecular Properties

Compound Name2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran
PubChem CID155454439
Molecular FormulaC58H40O2
Molecular Weight768.96 g/mol
Exact Mass768.30
IUPAC Name2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran
SMILESCc1ccc2oc3ccc(C(c4ccccc4)c4cc5c6ccccc6c(C(c6ccccc6)c6ccc7oc8ccc(C)cc8c7c6)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C58H40O2/c1-35-21-25-53-47(29-35)49-31-39(23-27-55(49)59-53)57(37-13-5-3-6-14-37)51-33-45-42-18-10-12-20-44(42)52(34-46(45)41-17-9-11-19-43(41)51)58(38-15-7-4-8-16-38)40-24-28-56-50(32-40)48-30-36(2)22-26-54(48)60-56/h3-34,57-58H,1-2H3
InChIKeyKNQKWFDKJVEJSC-UHFFFAOYSA-N
XLogP15.92
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
2,8-bis[4-[phenyl-(4-phenylphenyl)methyl]phenyl]dibenzofuran
CID 162785544
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
2,7-dimethyltriphenylene
CID 23261750
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-[4-[(4-dibenzofuran-2-ylphenyl)-[4-(4-phenylphenyl)phenyl]methyl]phenyl]dibenzofuran
CID 59136885
1-[(3,4-dimethylphenyl)-phenylmethyl]-2,4-dimethylbenzene
CID 54025745
1-dibenzofuran-2-ylethanamine;hydrochloride
CID 13012128
(1S)-1-dibenzofuran-2-ylethanol
CID 82758937
2-[(1S)-1-chloroethyl]dibenzofuran
CID 129370090
ethane;2-methyltriphenylene
CID 91569125
N-(4-methylphenyl)-15-[(4-methylphenyl)-(2-phenylphenyl)methyl]-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 166584299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran?
The IUPAC name of 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran (CID 155454439) is 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran.
What is the SMILES notation for 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran?
The canonical SMILES for 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran is Cc1ccc2oc3ccc(C(c4ccccc4)c4cc5c6ccccc6c(C(c6ccccc6)c6ccc7oc8ccc(C)cc8c7c6)cc5c5ccccc45)cc3c2c1.
What is the InChIKey of 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran?
The InChIKey is KNQKWFDKJVEJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40O2/c1-35-21-25-53-47(29-35)49-31-39(23-27-55(49)59-53)57(37-13-5-3-6-14-37)51-33-45-42-18-10-12-20-44(42)52(34-46(45)41-17-9-11-19-43(41)51)58(38-15-7-4-8-16-38)40-24-28-56-50(32-40)48-30-36(2)22-26-54(48)60-56/h3-34,57-58H,1-2H3.
What are the key properties of 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran?
2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran has a molecular weight of 768.96 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran is sourced from PubChem (CID 155454439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).