7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine

C55H36N2OS — CID 145354333

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

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine (PubChem CID 145354333) has the molecular formula C55H36N2OS and a molecular weight of 772.97 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine
• PubChem CID: 145354333
• Molecular Formula: C55H36N2OS
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.25
• IUPAC Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine
• SMILES: CC1CC=CC=C1c1ccc(N(c2ccc3c(c2)oc2cc(-c4cccc5c4c4cccc6c7ccccc7n5c64)ccc23)c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C55H36N2OS/c1-33-11-2-3-12-38(33)34-23-26-36(27-24-34)56(48-20-10-22-52-54(48)44-14-5-7-21-51(44)59-52)37-28-30-42-41-29-25-35(31-49(41)58-50(42)32-37)39-15-9-19-47-53(39)45-17-8-16-43-40-13-4-6-18-46(40)57(47)55(43)45/h2-10,12-33H,11H2,1H3
• InChIKey: OABNLUPSLROYEU-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 20.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine?

The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine (CID 145354333) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine.

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

The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine is CC1CC=CC=C1c1ccc(N(c2ccc3c(c2)oc2cc(-c4cccc5c4c4cccc6c7ccccc7n5c64)ccc23)c2cccc3sc4ccccc4c23)cc1.

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

The InChIKey is OABNLUPSLROYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2OS/c1-33-11-2-3-12-38(33)34-23-26-36(27-24-34)56(48-20-10-22-52-54(48)44-14-5-7-21-51(44)59-52)37-28-30-42-41-29-25-35(31-49(41)58-50(42)32-37)39-15-9-19-47-53(39)45-17-8-16-43-40-13-4-6-18-46(40)57(47)55(43)45/h2-10,12-33H,11H2,1H3.

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

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 772.97 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 145354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).