5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine

C71H51N5O — CID 166836491

About 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine

5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine (PubChem CID 166836491) has the molecular formula C71H51N5O and a molecular weight of 990.22 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine.

Molecular Properties

• Compound Name: 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine
• PubChem CID: 166836491
• Molecular Formula: C71H51N5O
• Molecular Weight: 990.22 g/mol
• Exact Mass: 989.41
• IUPAC Name: 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine
• SMILES: C=C/C=C\c1ccc2c(c1C)c1cc(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)cc3c1n2-c1ccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)cc1C3(C)C
• InChI: InChI=1S/C71H51N5O/c1-5-6-22-46-37-40-62-65(45(46)2)57-43-53(75(60-34-18-16-31-54(60)47-23-10-7-11-24-47)63-35-21-33-56-55-32-17-19-36-64(55)77-67(56)63)44-59-66(57)76(62)61-39-38-51(42-58(61)71(59,3)4)50-29-20-30-52(41-50)70-73-68(48-25-12-8-13-26-48)72-69(74-70)49-27-14-9-15-28-49/h5-44H,1H2,2-4H3/b22-6-
• InChIKey: PVWBXZCMAWZBEV-HCDFXORVSA-N
• XLogP: 18.82
• TPSA: 59.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.22
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine?

The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine (CID 166836491) is 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine.

What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine?

The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine is C=C/C=C\c1ccc2c(c1C)c1cc(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)cc3c1n2-c1ccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)cc1C3(C)C.

What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine?

The InChIKey is PVWBXZCMAWZBEV-HCDFXORVSA-N. The full InChI is InChI=1S/C71H51N5O/c1-5-6-22-46-37-40-62-65(45(46)2)57-43-53(75(60-34-18-16-31-54(60)47-23-10-7-11-24-47)63-35-21-33-56-55-32-17-19-36-64(55)77-67(56)63)44-59-66(57)76(62)61-39-38-51(42-58(61)71(59,3)4)50-29-20-30-52(41-50)70-73-68(48-25-12-8-13-26-48)72-69(74-70)49-27-14-9-15-28-49/h5-44H,1H2,2-4H3/b22-6-.

What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine?

5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine has a molecular weight of 990.22 g/mol, XLogP of 18.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z)-buta-1,3-dienyl]-N-dibenzofuran-4-yl-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,13,13-trimethyl-N-(2-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-10-amine is sourced from PubChem (CID 166836491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).