ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene

C70H82 — CID 91285401

IUPACethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene
SMILESCC.CC.CC.CC.CC1=C(c2ccc3c(C4=C(C)c5ccccc5C4(C)C)c4cc(C5=C(C)c6ccccc6C5(C)C)ccc4c(C4=C(C)c5ccccc5C4(C)C)c3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C62H58.4C2H6/c1-35-41-21-13-17-25-49(41)59(5,6)55(35)39-29-31-45-47(33-39)53(57-37(3)43-23-15-19-27-51(43)61(57,9)10)46-32-30-40(56-36(2)42-22-14-18-26-50(42)60(56,7)8)34-48(46)54(45)58-38(4)44-24-16-20-28-52(44)62(58,11)12;4*1-2/h13-34H,1-12H3;4*1-2H3
InChIKeyYPGYMMFIVYBFDH-UHFFFAOYSA-N
MW923.43 g/mol
LogP20.99
Rot. Bonds4

About ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene

ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene (PubChem CID 91285401) has the molecular formula C70H82 and a molecular weight of 923.43 g/mol. Its IUPAC name is ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene.

Molecular Properties

Compound Nameethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene
PubChem CID91285401
Molecular FormulaC70H82
Molecular Weight923.43 g/mol
Exact Mass922.64
IUPAC Nameethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene
SMILESCC.CC.CC.CC.CC1=C(c2ccc3c(C4=C(C)c5ccccc5C4(C)C)c4cc(C5=C(C)c6ccccc6C5(C)C)ccc4c(C4=C(C)c5ccccc5C4(C)C)c3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C62H58.4C2H6/c1-35-41-21-13-17-25-49(41)59(5,6)55(35)39-29-31-45-47(33-39)53(57-37(3)43-23-15-19-27-51(43)61(57,9)10)46-32-30-40(56-36(2)42-22-14-18-26-50(42)60(56,7)8)34-48(46)54(45)58-38(4)44-24-16-20-28-52(44)62(58,11)12;4*1-2/h13-34H,1-12H3;4*1-2H3
InChIKeyYPGYMMFIVYBFDH-UHFFFAOYSA-N
XLogP20.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.43
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,1,2,3-tetramethylindene
CID 90797870
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 149227774
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-methylanthracen-9-yl]-2-methylanthracene
CID 58782810
9-(9,9-dimethylfluoren-2-yl)-10-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-methylanthracene
CID 59195744
9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479671
10-(9,9-dimethylfluoren-2-yl)-2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-9-(9H-fluoren-2-yl)anthracene
CID 156682573
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(4-phenylphenyl)anthracene
CID 59196543
9-(9,9-dimethylfluoren-2-yl)-10-[7-(2,3-dimethyl-10-phenylanthracen-9-yl)-9,9-dimethylfluoren-2-yl]-2,3-dimethylanthracene
CID 20822196
7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene
CID 90769656
N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane
CID 145100492

Frequently Asked Questions

What is the IUPAC name of ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene?
The IUPAC name of ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene (CID 91285401) is ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene.
What is the SMILES notation for ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene?
The canonical SMILES for ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene is CC.CC.CC.CC.CC1=C(c2ccc3c(C4=C(C)c5ccccc5C4(C)C)c4cc(C5=C(C)c6ccccc6C5(C)C)ccc4c(C4=C(C)c5ccccc5C4(C)C)c3c2)C(C)(C)c2ccccc21.
What is the InChIKey of ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene?
The InChIKey is YPGYMMFIVYBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58.4C2H6/c1-35-41-21-13-17-25-49(41)59(5,6)55(35)39-29-31-45-47(33-39)53(57-37(3)43-23-15-19-27-51(43)61(57,9)10)46-32-30-40(56-36(2)42-22-14-18-26-50(42)60(56,7)8)34-48(46)54(45)58-38(4)44-24-16-20-28-52(44)62(58,11)12;4*1-2/h13-34H,1-12H3;4*1-2H3.
What are the key properties of ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene?
ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene has a molecular weight of 923.43 g/mol, XLogP of 20.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,6,9,10-tetrakis(1,1,3-trimethylinden-2-yl)anthracene is sourced from PubChem (CID 91285401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).