8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol

C48H56N2O4 — CID 101150699

IUPAC8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol
SMILESCOc1ccc2c([nH]c3c(-c4c(O)c(C)cc5c4[nH]c4c(C/C=C(\C)CCC=C(C)C)c(OC)ccc45)c(O)c(C)cc32)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+
InChIKeyOUSUKIXJVMBEMB-YAGSLNJISA-N
MW724.99 g/mol
LogP13.14
Rot. Bonds13

About 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol

8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol (PubChem CID 101150699) has the molecular formula C48H56N2O4 and a molecular weight of 724.99 g/mol. Its IUPAC name is 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol.

Molecular Properties

Compound Name8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol
PubChem CID101150699
Molecular FormulaC48H56N2O4
Molecular Weight724.99 g/mol
Exact Mass724.42
IUPAC Name8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol
SMILESCOc1ccc2c([nH]c3c(-c4c(O)c(C)cc5c4[nH]c4c(C/C=C(\C)CCC=C(C)C)c(OC)ccc45)c(O)c(C)cc32)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+
InChIKeyOUSUKIXJVMBEMB-YAGSLNJISA-N
XLogP13.14
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 513.14
H-Bond Donors ≤ 54
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 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol?
The IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol (CID 101150699) is 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol.
What is the SMILES notation for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol?
The canonical SMILES for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol is COc1ccc2c([nH]c3c(-c4c(O)c(C)cc5c4[nH]c4c(C/C=C(\C)CCC=C(C)C)c(OC)ccc45)c(O)c(C)cc32)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol?
The InChIKey is OUSUKIXJVMBEMB-YAGSLNJISA-N. The full InChI is InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+.
What are the key properties of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol?
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol has a molecular weight of 724.99 g/mol, XLogP of 13.14, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl]-7-methoxy-3-methyl-9H-carbazol-2-ol is sourced from PubChem (CID 101150699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).