8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine

C108H68N4OS — CID 157443033

About 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine

8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 157443033) has the molecular formula C108H68N4OS and a molecular weight of 1469.83 g/mol. Its IUPAC name is 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
• PubChem CID: 157443033
• Molecular Formula: C108H68N4OS
• Molecular Weight: 1469.83 g/mol
• Exact Mass: 1468.51
• IUPAC Name: 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)ccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4oc5ccc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc5c4c3)cc2)cc1
• InChI: InChI=1S/C54H34N2O.C54H34N2S/c1-3-10-35(11-4-1)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-5-2-6-13-36)43-28-31-53-49(34-43)48-33-40(23-30-52(48)57-53)39-22-29-51-47(32-39)46-16-9-15-45-44-14-7-8-17-50(44)56(51)54(45)46;1-3-10-35(11-4-1)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-5-2-6-13-36)43-28-30-46-45-29-22-40(33-52(45)57-53(46)34-43)39-23-31-51-49(32-39)48-16-9-15-47-44-14-7-8-17-50(44)56(51)54(47)48/h2*1-34H
• InChIKey: BRWXTYZQTZKBSP-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 28.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.83
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine?

The IUPAC name of 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine (CID 157443033) is 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine.

What is the SMILES notation for 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine?

The canonical SMILES for 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5cccc7c8ccccc8n6c75)ccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4oc5ccc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc5c4c3)cc2)cc1.

What is the InChIKey of 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine?

The InChIKey is BRWXTYZQTZKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O.C54H34N2S/c1-3-10-35(11-4-1)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-5-2-6-13-36)43-28-31-53-49(34-43)48-33-40(23-30-52(48)57-53)39-22-29-51-47(32-39)46-16-9-15-45-44-14-7-8-17-50(44)56(51)54(45)46;1-3-10-35(11-4-1)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-5-2-6-13-36)43-28-30-46-45-29-22-40(33-52(45)57-53(46)34-43)39-23-31-51-49(32-39)48-16-9-15-47-44-14-7-8-17-50(44)56(51)54(47)48/h2*1-34H.

What are the key properties of 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine?

8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 1469.83 g/mol, XLogP of 30.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(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)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(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)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 157443033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).