3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol

C55H62N2O4 — CID 71725435

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol
SMILESCOc1ccc2c([nH]c3c4c(c(C)cc32)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1-c1c(O)ccc2[nH]c3c4c(c(C)cc3c12)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4
InChIInChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-39-49-41(30-36(7)52(39)60-54)38-18-21-45(59-11)48(51(38)57-49)47-44(58)20-19-43-46(47)42-31-37(8)53-40(50(42)56-43)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+
InChIKeyNZEGHFVHVQKCHT-RSVUCGLWSA-N
MW815.11 g/mol
LogP15.45
Rot. Bonds12

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol (PubChem CID 71725435) has the molecular formula C55H62N2O4 and a molecular weight of 815.11 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol
PubChem CID71725435
Molecular FormulaC55H62N2O4
Molecular Weight815.11 g/mol
Exact Mass814.47
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol
SMILESCOc1ccc2c([nH]c3c4c(c(C)cc32)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1-c1c(O)ccc2[nH]c3c4c(c(C)cc3c12)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4
InChIInChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-39-49-41(30-36(7)52(39)60-54)38-18-21-45(59-11)48(51(38)57-49)47-44(58)20-19-43-46(47)42-31-37(8)53-40(50(42)56-43)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+
InChIKeyNZEGHFVHVQKCHT-RSVUCGLWSA-N
XLogP15.45
TPSA79.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.11
LogP ≤ 515.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol (CID 71725435) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol is COc1ccc2c([nH]c3c4c(c(C)cc32)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1-c1c(O)ccc2[nH]c3c4c(c(C)cc3c12)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol?
The InChIKey is NZEGHFVHVQKCHT-RSVUCGLWSA-N. The full InChI is InChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-39-49-41(30-36(7)52(39)60-54)38-18-21-45(59-11)48(51(38)57-49)47-44(58)20-19-43-46(47)42-31-37(8)53-40(50(42)56-43)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol has a molecular weight of 815.11 g/mol, XLogP of 15.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-8-ol is sourced from PubChem (CID 71725435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).