1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene

C36H46 — CID 11974356

IUPAC1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene
SMILESCCC#CCc1c(CC#CCC)c(CC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc2c1CC
InChIInChI=1S/C36H46/c1-9-17-19-21-31-29(15-7)35-23-33-27(13-5)25(11-3)26(12-4)28(14-6)34(33)24-36(35)30(16-8)32(31)22-20-18-10-2/h23-24H,9-16,21-22H2,1-8H3
InChIKeyMJCNEDNTRWWVHD-UHFFFAOYSA-N
MW478.76 g/mol
LogP9.28
Rot. Bonds8

About 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene

1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene (PubChem CID 11974356) has the molecular formula C36H46 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene
PubChem CID11974356
Molecular FormulaC36H46
Molecular Weight478.76 g/mol
Exact Mass478.36
IUPAC Name1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene
SMILESCCC#CCc1c(CC#CCC)c(CC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc2c1CC
InChIInChI=1S/C36H46/c1-9-17-19-21-31-29(15-7)35-23-33-27(13-5)25(11-3)26(12-4)28(14-6)34(33)24-36(35)30(16-8)32(31)22-20-18-10-2/h23-24H,9-16,21-22H2,1-8H3
InChIKeyMJCNEDNTRWWVHD-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene?
The IUPAC name of 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene (CID 11974356) is 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene.
What is the SMILES notation for 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene?
The canonical SMILES for 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene is CCC#CCc1c(CC#CCC)c(CC)c2cc3c(CC)c(CC)c(CC)c(CC)c3cc2c1CC.
What is the InChIKey of 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene?
The InChIKey is MJCNEDNTRWWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46/c1-9-17-19-21-31-29(15-7)35-23-33-27(13-5)25(11-3)26(12-4)28(14-6)34(33)24-36(35)30(16-8)32(31)22-20-18-10-2/h23-24H,9-16,21-22H2,1-8H3.
What are the key properties of 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene?
1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene has a molecular weight of 478.76 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,8-hexaethyl-6,7-bis(pent-2-ynyl)anthracene is sourced from PubChem (CID 11974356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).