N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine

C50H34N2O — CID 145354713

About N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine

N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine (PubChem CID 145354713) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine.

Molecular Properties

• Compound Name: N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
• PubChem CID: 145354713
• Molecular Formula: C50H34N2O
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.27
• IUPAC Name: N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
• SMILES: C=Cc1c(/C=C\C)oc2cc(-c3ccc(N(c4ccc5c(c4)-c4ccccc4C5)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)ccc12
• InChI: InChI=1S/C50H34N2O/c1-3-11-47-37(4-2)40-27-23-32(29-48(40)53-47)31-20-24-35(25-21-31)51(36-26-22-34-28-33-12-5-6-13-38(33)44(34)30-36)46-19-10-17-43-42-16-9-15-41-39-14-7-8-18-45(39)52(49(41)42)50(43)46/h3-27,29-30H,2,28H2,1H3/b11-3-
• InChIKey: QDXPJNQOIVEFNL-JYOAFUTRSA-N
• XLogP: 13.97
• TPSA: 20.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?

The IUPAC name of N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine (CID 145354713) is N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine.

What is the SMILES notation for N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?

The canonical SMILES for N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine is C=Cc1c(/C=C\C)oc2cc(-c3ccc(N(c4ccc5c(c4)-c4ccccc4C5)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)ccc12.

What is the InChIKey of N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?

The InChIKey is QDXPJNQOIVEFNL-JYOAFUTRSA-N. The full InChI is InChI=1S/C50H34N2O/c1-3-11-47-37(4-2)40-27-23-32(29-48(40)53-47)31-20-24-35(25-21-31)51(36-26-22-34-28-33-12-5-6-13-38(33)44(34)30-36)46-19-10-17-43-42-16-9-15-41-39-14-7-8-18-45(39)52(49(41)42)50(43)46/h3-27,29-30H,2,28H2,1H3/b11-3-.

What are the key properties of N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine?

N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine has a molecular weight of 678.84 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]phenyl]-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine is sourced from PubChem (CID 145354713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).