1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane

C44H54F3NO3 — CID 143615898

IUPAC1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane
SMILESC=O.CC(=O)c1ccc2c(c1)CCC/C=C\c1c(ccc3c1C=CC(C1=C(C)N=C(C)C1)=CC3)/C(C)=C/2C1CCCCC1.CCC(F)(F)F.CO
InChIInChI=1S/C39H43NO.C3H5F3.CH4O.CH2O/c1-25-23-38(27(3)40-25)30-16-15-29-17-20-34-26(2)39(31-11-7-5-8-12-31)36-22-19-32(28(4)41)24-33(36)13-9-6-10-14-37(34)35(29)21-18-30;1-2-3(4,5)6;2*1-2/h10,14,16-22,24,31H,5-9,11-13,15,23H2,1-4H3;2H2,1H3;2H,1H3;1H2/b14-10-,39-26+;;;
InChIKeyANUGPNKYCKDRGD-OTJYRPOYSA-N
MW701.91 g/mol
LogP11.77
Rot. Bonds3

About 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane

1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane (PubChem CID 143615898) has the molecular formula C44H54F3NO3 and a molecular weight of 701.91 g/mol. Its IUPAC name is 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane.

Molecular Properties

Compound Name1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane
PubChem CID143615898
Molecular FormulaC44H54F3NO3
Molecular Weight701.91 g/mol
Exact Mass701.41
IUPAC Name1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane
SMILESC=O.CC(=O)c1ccc2c(c1)CCC/C=C\c1c(ccc3c1C=CC(C1=C(C)N=C(C)C1)=CC3)/C(C)=C/2C1CCCCC1.CCC(F)(F)F.CO
InChIInChI=1S/C39H43NO.C3H5F3.CH4O.CH2O/c1-25-23-38(27(3)40-25)30-16-15-29-17-20-34-26(2)39(31-11-7-5-8-12-31)36-22-19-32(28(4)41)24-33(36)13-9-6-10-14-37(34)35(29)21-18-30;1-2-3(4,5)6;2*1-2/h10,14,16-22,24,31H,5-9,11-13,15,23H2,1-4H3;2H2,1H3;2H,1H3;1H2/b14-10-,39-26+;;;
InChIKeyANUGPNKYCKDRGD-OTJYRPOYSA-N
XLogP11.77
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane?
The IUPAC name of 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane (CID 143615898) is 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane.
What is the SMILES notation for 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane?
The canonical SMILES for 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane is C=O.CC(=O)c1ccc2c(c1)CCC/C=C\c1c(ccc3c1C=CC(C1=C(C)N=C(C)C1)=CC3)/C(C)=C/2C1CCCCC1.CCC(F)(F)F.CO.
What is the InChIKey of 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane?
The InChIKey is ANUGPNKYCKDRGD-OTJYRPOYSA-N. The full InChI is InChI=1S/C39H43NO.C3H5F3.CH4O.CH2O/c1-25-23-38(27(3)40-25)30-16-15-29-17-20-34-26(2)39(31-11-7-5-8-12-31)36-22-19-32(28(4)41)24-33(36)13-9-6-10-14-37(34)35(29)21-18-30;1-2-3(4,5)6;2*1-2/h10,14,16-22,24,31H,5-9,11-13,15,23H2,1-4H3;2H2,1H3;2H,1H3;1H2/b14-10-,39-26+;;;.
What are the key properties of 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane?
1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane has a molecular weight of 701.91 g/mol, XLogP of 11.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,13Z)-3-cyclohexyl-19-(2,5-dimethyl-3H-pyrrol-4-yl)-2-methyl-7-tetracyclo[13.9.0.04,9.016,22]tetracosa-1(15),2,4(9),5,7,13,16(22),17,19,23-decaenyl]ethanone;formaldehyde;methanol;1,1,1-trifluoropropane is sourced from PubChem (CID 143615898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).