4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine

C63H46N2 — CID 144946695

About 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine

4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine (PubChem CID 144946695) has the molecular formula C63H46N2 and a molecular weight of 831.08 g/mol. Its IUPAC name is 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine.

Molecular Properties

• Compound Name: 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine
• PubChem CID: 144946695
• Molecular Formula: C63H46N2
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.37
• IUPAC Name: 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine
• SMILES: C=C/C(=c1/cccc/c1=C/C)N(c1ccc(C=C)cc1)c1ccc2c3ccccc3c3c4cc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)ccc4c4ccccc4c3c2c1
• InChI: InChI=1S/C63H46N2/c1-5-42-28-32-46(33-29-42)64(60(8-4)50-21-11-9-18-44(50)7-3)48-36-38-54-52-23-13-16-26-57(52)63-59-41-49(37-39-55(59)53-24-14-15-25-56(53)62(63)58(54)40-48)65(47-34-30-43(6-2)31-35-47)61-27-17-20-45-19-10-12-22-51(45)61/h5-41H,1-2,4H2,3H3/b44-7-,60-50+
• InChIKey: AYMVDVAVZKZITH-AYRNOOJGSA-N
• XLogP: 16.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine?

The IUPAC name of 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine (CID 144946695) is 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine.

What is the SMILES notation for 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine?

The canonical SMILES for 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine is C=C/C(=c1/cccc/c1=C/C)N(c1ccc(C=C)cc1)c1ccc2c3ccccc3c3c4cc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)ccc4c4ccccc4c3c2c1.

What is the InChIKey of 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine?

The InChIKey is AYMVDVAVZKZITH-AYRNOOJGSA-N. The full InChI is InChI=1S/C63H46N2/c1-5-42-28-32-46(33-29-42)64(60(8-4)50-21-11-9-18-44(50)7-3)48-36-38-54-52-23-13-16-26-57(52)63-59-41-49(37-39-55(59)53-24-14-15-25-56(53)62(63)58(54)40-48)65(47-34-30-43(6-2)31-35-47)61-27-17-20-45-19-10-12-22-51(45)61/h5-41H,1-2,4H2,3H3/b44-7-,60-50+.

What are the key properties of 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine?

4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine has a molecular weight of 831.08 g/mol, XLogP of 16.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,17-N-bis(4-ethenylphenyl)-17-N-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-4-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-4,17-diamine is sourced from PubChem (CID 144946695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).