2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one

C40H56N2O4 — CID 101479809

IUPAC2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCOc1cc(-c2ccc(N(CC)CC)c(=O)cc2)c(OCCCCCC)cc1-c1ccc(N(CC)CC)c(=O)cc1
InChIInChI=1S/C40H56N2O4/c1-7-13-15-17-27-45-39-29-34(32-20-24-36(38(44)26-22-32)42(11-5)12-6)40(46-28-18-16-14-8-2)30-33(39)31-19-23-35(37(43)25-21-31)41(9-3)10-4/h19-26,29-30H,7-18,27-28H2,1-6H3
InChIKeySPNGTHAMGFFGPW-UHFFFAOYSA-N
MW628.90 g/mol
LogP9.35
Rot. Bonds20

About 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one

2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 101479809) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID101479809
Molecular FormulaC40H56N2O4
Molecular Weight628.90 g/mol
Exact Mass628.42
IUPAC Name2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCOc1cc(-c2ccc(N(CC)CC)c(=O)cc2)c(OCCCCCC)cc1-c1ccc(N(CC)CC)c(=O)cc1
InChIInChI=1S/C40H56N2O4/c1-7-13-15-17-27-45-39-29-34(32-20-24-36(38(44)26-22-32)42(11-5)12-6)40(46-28-18-16-14-8-2)30-33(39)31-19-23-35(37(43)25-21-31)41(9-3)10-4/h19-26,29-30H,7-18,27-28H2,1-6H3
InChIKeySPNGTHAMGFFGPW-UHFFFAOYSA-N
XLogP9.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
4-[4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,5-dihexadecoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 177491486
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde
CID 176682328
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one (CID 101479809) is 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one is CCCCCCOc1cc(-c2ccc(N(CC)CC)c(=O)cc2)c(OCCCCCC)cc1-c1ccc(N(CC)CC)c(=O)cc1.
What is the InChIKey of 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is SPNGTHAMGFFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O4/c1-7-13-15-17-27-45-39-29-34(32-20-24-36(38(44)26-22-32)42(11-5)12-6)40(46-28-18-16-14-8-2)30-33(39)31-19-23-35(37(43)25-21-31)41(9-3)10-4/h19-26,29-30H,7-18,27-28H2,1-6H3.
What are the key properties of 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one?
2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 628.90 g/mol, XLogP of 9.35, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101479809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).