6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile

C158H104N8O3 — CID 157427097

About 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile

6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile (PubChem CID 157427097) has the molecular formula C158H104N8O3 and a molecular weight of 2162.62 g/mol. Its IUPAC name is 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
• PubChem CID: 157427097
• Molecular Formula: C158H104N8O3
• Molecular Weight: 2162.62 g/mol
• Exact Mass: 2160.82
• IUPAC Name: 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccccc7)c7ccc(C#N)cc7)ccc6c5c43)c2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5oc6ccc7cc(N(c8ccccc8)c8ccc(-c9ccccc9)cc8)ccc7c6c54)c3)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(ccc5oc6ccc7cc(N(c8ccccc8)c8cccc(-c9ccccc9)c8)ccc7c6c54)c3)c2)cc1
• InChI: InChI=1S/2C56H38N2O.C46H28N4O/c1-5-15-39(16-6-1)41-19-13-25-47(35-41)57(45-21-9-3-10-22-45)49-29-31-51-43(37-49)27-33-53-55(51)56-52-32-30-50(38-44(52)28-34-54(56)59-53)58(46-23-11-4-12-24-46)48-26-14-20-42(36-48)40-17-7-2-8-18-40;1-5-13-39(14-6-1)41-21-27-47(28-22-41)57(45-17-9-3-10-18-45)49-31-33-51-43(37-49)25-35-53-55(51)56-52-34-32-50(38-44(52)26-36-54(56)59-53)58(46-19-11-4-12-20-46)48-29-23-42(24-30-48)40-15-7-2-8-16-40;1-48-34-16-20-38(21-17-34)50(36-10-6-3-7-11-36)40-23-25-42-33(29-40)15-27-44-46(42)45-41-24-22-39(28-32(41)14-26-43(45)51-44)49(35-8-4-2-5-9-35)37-18-12-31(30-47)13-19-37/h2*1-38H;2-29H
• InChIKey: BQBWYVLNEXKCMV-UHFFFAOYSA-N
• XLogP: 45.59
• TPSA: 87.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2162.62
LogP ≤ 5	45.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile?

The IUPAC name of 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile (CID 157427097) is 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile.

What is the SMILES notation for 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile?

The canonical SMILES for 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccccc7)c7ccc(C#N)cc7)ccc6c5c43)c2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5oc6ccc7cc(N(c8ccccc8)c8ccc(-c9ccccc9)cc8)ccc7c6c54)c3)cc2)cc1.c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(ccc5oc6ccc7cc(N(c8ccccc8)c8cccc(-c9ccccc9)c8)ccc7c6c54)c3)c2)cc1.

What is the InChIKey of 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile?

The InChIKey is BQBWYVLNEXKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H38N2O.C46H28N4O/c1-5-15-39(16-6-1)41-19-13-25-47(35-41)57(45-21-9-3-10-22-45)49-29-31-51-43(37-49)27-33-53-55(51)56-52-32-30-50(38-44(52)28-34-54(56)59-53)58(46-23-11-4-12-24-46)48-26-14-20-42(36-48)40-17-7-2-8-18-40;1-5-13-39(14-6-1)41-21-27-47(28-22-41)57(45-17-9-3-10-18-45)49-31-33-51-43(37-49)25-35-53-55(51)56-52-34-32-50(38-44(52)26-36-54(56)59-53)58(46-19-11-4-12-20-46)48-29-23-42(24-30-48)40-15-7-2-8-16-40;1-48-34-16-20-38(21-17-34)50(36-10-6-3-7-11-36)40-23-25-42-33(29-40)15-27-44-46(42)45-41-24-22-39(28-32(41)14-26-43(45)51-44)49(35-8-4-2-5-9-35)37-18-12-31(30-47)13-19-37/h2*1-38H;2-29H.

What are the key properties of 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile?

6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile has a molecular weight of 2162.62 g/mol, XLogP of 45.59, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile is sourced from PubChem (CID 157427097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).