ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene

C46H50 — CID 142377542

IUPACethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene
SMILESCC.CC.CC1=C(C)C(C)C(C)C(C)=C1c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1C
InChIInChI=1S/C42H38.2C2H6/c1-25-24-32(22-23-33(25)40-29(5)27(3)26(2)28(4)30(40)6)41-36-17-9-11-19-38(36)42(39-20-12-10-18-37(39)41)35-21-13-15-31-14-7-8-16-34(31)35;2*1-2/h7-24,26-27H,1-6H3;2*1-2H3
InChIKeyWYWVOYPYKGTUKI-UHFFFAOYSA-N
MW602.91 g/mol
LogP14.24
Rot. Bonds3

About ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene

ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene (PubChem CID 142377542) has the molecular formula C46H50 and a molecular weight of 602.91 g/mol. Its IUPAC name is ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Nameethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene
PubChem CID142377542
Molecular FormulaC46H50
Molecular Weight602.91 g/mol
Exact Mass602.39
IUPAC Nameethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene
SMILESCC.CC.CC1=C(C)C(C)C(C)C(C)=C1c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1C
InChIInChI=1S/C42H38.2C2H6/c1-25-24-32(22-23-33(25)40-29(5)27(3)26(2)28(4)30(40)6)41-36-17-9-11-19-38(36)42(39-20-12-10-18-37(39)41)35-21-13-15-31-14-7-8-16-34(31)35;2*1-2/h7-24,26-27H,1-6H3;2*1-2H3
InChIKeyWYWVOYPYKGTUKI-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
9-[4-(4-methylnaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene;methylsulfanylmethane
CID 145436459
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
9-naphthalen-1-yl-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 142696935
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
9-naphthalen-1-yl-10-[3-[8-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
CID 168786914
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
9-[4-methyl-3-(3-methylnaphthalen-2-yl)phenyl]-10-(3-naphthalen-1-ylphenyl)anthracene
CID 144703383
9-naphthalen-1-yl-10-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]anthracene
CID 153466528
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939

Frequently Asked Questions

What is the IUPAC name of ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The IUPAC name of ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene (CID 142377542) is ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene.
What is the SMILES notation for ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The canonical SMILES for ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene is CC.CC.CC1=C(C)C(C)C(C)C(C)=C1c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1C.
What is the InChIKey of ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
The InChIKey is WYWVOYPYKGTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38.2C2H6/c1-25-24-32(22-23-33(25)40-29(5)27(3)26(2)28(4)30(40)6)41-36-17-9-11-19-38(36)42(39-20-12-10-18-37(39)41)35-21-13-15-31-14-7-8-16-34(31)35;2*1-2/h7-24,26-27H,1-6H3;2*1-2H3.
What are the key properties of ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene?
ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene has a molecular weight of 602.91 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 142377542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).