ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine

C56H63NO — CID 144809743

IUPACethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine
SMILESC=C/C=C(\C=C/C)C1=C/C=C\C(=C)C(=C)/C=C\C=C/O\1.C=C/C=C\C=CC1C=C(C(/C=C\NC2=CC=C(c3ccc(-c4ccccc4)cc3)C2)=C/C=C)C1.CC.CC
InChIInChI=1S/C33H31N.C19H20O.2C2H6/c1-3-5-6-8-12-26-23-32(24-26)27(11-4-2)21-22-34-33-20-19-31(25-33)30-17-15-29(16-18-30)28-13-9-7-10-14-28;1-5-10-18(11-6-2)19-14-9-13-17(4)16(3)12-7-8-15-20-19;2*1-2/h3-23,26,34H,1-2,24-25H2;5-15H,1,3-4H2,2H3;2*1-2H3/b6-5-,12-8?,22-21-,27-11+;11-6-,12-7-,13-9-,15-8-,18-10+,19-14-;;
InChIKeyOWNAKSKFBZIWTF-IJIFBHMCSA-N
MW766.13 g/mol
LogP15.86
Rot. Bonds13

About ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine

ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine (PubChem CID 144809743) has the molecular formula C56H63NO and a molecular weight of 766.13 g/mol. Its IUPAC name is ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine
PubChem CID144809743
Molecular FormulaC56H63NO
Molecular Weight766.13 g/mol
Exact Mass765.49
IUPAC Nameethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine
SMILESC=C/C=C(\C=C/C)C1=C/C=C\C(=C)C(=C)/C=C\C=C/O\1.C=C/C=C\C=CC1C=C(C(/C=C\NC2=CC=C(c3ccc(-c4ccccc4)cc3)C2)=C/C=C)C1.CC.CC
InChIInChI=1S/C33H31N.C19H20O.2C2H6/c1-3-5-6-8-12-26-23-32(24-26)27(11-4-2)21-22-34-33-20-19-31(25-33)30-17-15-29(16-18-30)28-13-9-7-10-14-28;1-5-10-18(11-6-2)19-14-9-13-17(4)16(3)12-7-8-15-20-19;2*1-2/h3-23,26,34H,1-2,24-25H2;5-15H,1,3-4H2,2H3;2*1-2H3/b6-5-,12-8?,22-21-,27-11+;11-6-,12-7-,13-9-,15-8-,18-10+,19-14-;;
InChIKeyOWNAKSKFBZIWTF-IJIFBHMCSA-N
XLogP15.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 515.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine?
The IUPAC name of ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine (CID 144809743) is ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine.
What is the SMILES notation for ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine?
The canonical SMILES for ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine is C=C/C=C(\C=C/C)C1=C/C=C\C(=C)C(=C)/C=C\C=C/O\1.C=C/C=C\C=CC1C=C(C(/C=C\NC2=CC=C(c3ccc(-c4ccccc4)cc3)C2)=C/C=C)C1.CC.CC.
What is the InChIKey of ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine?
The InChIKey is OWNAKSKFBZIWTF-IJIFBHMCSA-N. The full InChI is InChI=1S/C33H31N.C19H20O.2C2H6/c1-3-5-6-8-12-26-23-32(24-26)27(11-4-2)21-22-34-33-20-19-31(25-33)30-17-15-29(16-18-30)28-13-9-7-10-14-28;1-5-10-18(11-6-2)19-14-9-13-17(4)16(3)12-7-8-15-20-19;2*1-2/h3-23,26,34H,1-2,24-25H2;5-15H,1,3-4H2,2H3;2*1-2H3/b6-5-,12-8?,22-21-,27-11+;11-6-,12-7-,13-9-,15-8-,18-10+,19-14-;;.
What are the key properties of ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine?
ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine has a molecular weight of 766.13 g/mol, XLogP of 15.86, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4Z,8Z,10Z)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,7-dimethylidene-1-oxacycloundeca-2,4,8,10-tetraene;N-[(1Z,3E)-3-[3-[(3Z)-hexa-1,3,5-trienyl]cyclobuten-1-yl]hexa-1,3,5-trienyl]-4-(4-phenylphenyl)cyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 144809743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).