ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine

C57H49N3 — CID 142289966

About ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine

ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine (PubChem CID 142289966) has the molecular formula C57H49N3 and a molecular weight of 776.04 g/mol. Its IUPAC name is ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine.

Molecular Properties

• Compound Name: ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine
• PubChem CID: 142289966
• Molecular Formula: C57H49N3
• Molecular Weight: 776.04 g/mol
• Exact Mass: 775.39
• IUPAC Name: ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine
• SMILES: C/C=C\C(=C/C)C/C=C(\C=C(/N)c1ccccc1)c1ccc(-n2c3ccccc3c3ccc4c(ccc5ccc6c7ccccc7n(-c7ccccc7)c6c54)c32)cc1.CC
• InChI: InChI=1S/C55H43N3.C2H6/c1-3-15-37(4-2)24-25-41(36-50(56)39-16-7-5-8-17-39)38-26-30-43(31-27-38)57-51-22-13-11-20-44(51)47-35-34-46-49(54(47)57)33-29-40-28-32-48-45-21-12-14-23-52(45)58(55(48)53(40)46)42-18-9-6-10-19-42;1-2/h3-23,25-36H,24,56H2,1-2H3;1-2H3/b15-3-,37-4+,41-25+,50-36-
• InChIKey: DTDMZUHUMBAWID-OWPSMNTBSA-N
• XLogP: 15.51
• TPSA: 35.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.04
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine?

The IUPAC name of ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine (CID 142289966) is ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine.

What is the SMILES notation for ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine?

The canonical SMILES for ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine is C/C=C\C(=C/C)C/C=C(\C=C(/N)c1ccccc1)c1ccc(-n2c3ccccc3c3ccc4c(ccc5ccc6c7ccccc7n(-c7ccccc7)c6c54)c32)cc1.CC.

What is the InChIKey of ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine?

The InChIKey is DTDMZUHUMBAWID-OWPSMNTBSA-N. The full InChI is InChI=1S/C55H43N3.C2H6/c1-3-15-37(4-2)24-25-41(36-50(56)39-16-7-5-8-17-39)38-26-30-43(31-27-38)57-51-22-13-11-20-44(51)47-35-34-46-49(54(47)57)33-29-40-28-32-48-45-21-12-14-23-52(45)58(55(48)53(40)46)42-18-9-6-10-19-42;1-2/h3-23,25-36H,24,56H2,1-2H3;1-2H3/b15-3-,37-4+,41-25+,50-36-;.

What are the key properties of ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine?

ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine has a molecular weight of 776.04 g/mol, XLogP of 15.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine is sourced from PubChem (CID 142289966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).