N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine

C60H38N2O — CID 118187124

About N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine (PubChem CID 118187124) has the molecular formula C60H38N2O and a molecular weight of 802.98 g/mol. Its IUPAC name is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine.

Molecular Properties

• Compound Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine
• PubChem CID: 118187124
• Molecular Formula: C60H38N2O
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.30
• IUPAC Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine
• SMILES: C=C/C(=C\C=C\c1ccc2c(c1)oc1ccccc12)N(c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1)c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C60H38N2O/c1-2-41(14-11-13-38-25-32-51-50-20-8-10-24-58(50)63-59(51)35-38)61(43-31-33-48-46-17-4-3-15-44(46)45-16-5-6-18-47(45)54(48)37-43)42-29-26-39(27-30-42)40-28-34-57-55(36-40)53-22-12-21-52-49-19-7-9-23-56(49)62(57)60(52)53/h2-37H,1H2/b13-11+,41-14+
• InChIKey: SLSXBBFOCLODJM-BHHVTHFKSA-N
• XLogP: 16.78
• TPSA: 20.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
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 N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine?

The IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine (CID 118187124) is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine.

What is the SMILES notation for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine?

The canonical SMILES for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine is C=C/C(=C\C=C\c1ccc2c(c1)oc1ccccc12)N(c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1)c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine?

The InChIKey is SLSXBBFOCLODJM-BHHVTHFKSA-N. The full InChI is InChI=1S/C60H38N2O/c1-2-41(14-11-13-38-25-32-51-50-20-8-10-24-58(50)63-59(51)35-38)61(43-31-33-48-46-17-4-3-15-44(46)45-16-5-6-18-47(45)54(48)37-43)42-29-26-39(27-30-42)40-28-34-57-55(36-40)53-22-12-21-52-49-19-7-9-23-56(49)62(57)60(52)53/h2-37H,1H2/b13-11+,41-14+.

What are the key properties of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine?

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine has a molecular weight of 802.98 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine is sourced from PubChem (CID 118187124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).