N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine

C53H36N2O2S — CID 155428463

About N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine

N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine (PubChem CID 155428463) has the molecular formula C53H36N2O2S and a molecular weight of 764.95 g/mol. Its IUPAC name is N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
• PubChem CID: 155428463
• Molecular Formula: C53H36N2O2S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.25
• IUPAC Name: N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
• SMILES: c1cc(-c2ccc3c(c2)Oc2cccc4c2N3c2ccccc2O4)cc(N(c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C53H36N2O2S/c1-3-16-40-37(14-1)38-26-25-36(32-41(38)53(40)28-7-8-29-53)54(44-18-10-23-50-51(44)39-15-2-6-22-49(39)58-50)35-13-9-12-33(30-35)34-24-27-43-48(31-34)57-47-21-11-20-46-52(47)55(43)42-17-4-5-19-45(42)56-46/h1-6,9-27,30-32H,7-8,28-29H2
• InChIKey: IZDLSVHBHCVRLZ-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?

The IUPAC name of N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine (CID 155428463) is N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine.

What is the SMILES notation for N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?

The canonical SMILES for N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine is c1cc(-c2ccc3c(c2)Oc2cccc4c2N3c2ccccc2O4)cc(N(c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?

The InChIKey is IZDLSVHBHCVRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O2S/c1-3-16-40-37(14-1)38-26-25-36(32-41(38)53(40)28-7-8-29-53)54(44-18-10-23-50-51(44)39-15-2-6-22-49(39)58-50)35-13-9-12-33(30-35)34-24-27-43-48(31-34)57-47-21-11-20-46-52(47)55(43)42-17-4-5-19-45(42)56-46/h1-6,9-27,30-32H,7-8,28-29H2.

What are the key properties of N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?

N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine has a molecular weight of 764.95 g/mol, XLogP of 15.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine is sourced from PubChem (CID 155428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).