5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C97H64N6O3 — CID 162222199

About 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 162222199) has the molecular formula C97H64N6O3 and a molecular weight of 1361.62 g/mol. Its IUPAC name is 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 162222199
• Molecular Formula: C97H64N6O3
• Molecular Weight: 1361.62 g/mol
• Exact Mass: 1360.50
• IUPAC Name: 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c5c(cccc25)-c2ccccc2-4)cc1O3.CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c5cccc6cccc(c7cccc2c74)c65)cc1O3.CCc1nc2cccc3c2n1-c1ccc(C2=C4C=CC=C5C=CC6=C(C(=C2)CC=C6)C54)cc1O3
• InChI: InChI=1S/C35H22N2O.C31H22N2O.C31H20N2O/c1-2-32-36-28-13-6-14-30-35(28)37(32)29-18-15-21(19-31(29)38-30)22-16-17-27-25-10-4-8-20-7-3-9-24(33(20)25)26-12-5-11-23(22)34(26)27;1-2-28-32-24-10-5-11-26-31(24)33(28)25-15-14-20(17-27(25)34-26)23-16-21-8-3-6-18-12-13-19-7-4-9-22(23)30(19)29(18)21;1-2-29-32-25-11-6-12-27-31(25)33(29)26-16-13-18(17-28(26)34-27)19-14-15-24-21-8-4-3-7-20(21)23-10-5-9-22(19)30(23)24/h3-19H,2H2,1H3;3-7,9-17,30H,2,8H2,1H3;3-17H,2H2,1H3
• InChIKey: ZUGSRDUDWIHPPD-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 81.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.62
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 162222199) is 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c5c(cccc25)-c2ccccc2-4)cc1O3.CCc1nc2cccc3c2n1-c1ccc(-c2ccc4c5cccc6cccc(c7cccc2c74)c65)cc1O3.CCc1nc2cccc3c2n1-c1ccc(C2=C4C=CC=C5C=CC6=C(C(=C2)CC=C6)C54)cc1O3.

What is the InChIKey of 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is ZUGSRDUDWIHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2O.C31H22N2O.C31H20N2O/c1-2-32-36-28-13-6-14-30-35(28)37(32)29-18-15-21(19-31(29)38-30)22-16-17-27-25-10-4-8-20-7-3-9-24(33(20)25)26-12-5-11-23(22)34(26)27;1-2-28-32-24-10-5-11-26-31(24)33(28)25-15-14-20(17-27(25)34-26)23-16-21-8-3-6-18-12-13-19-7-4-9-22(23)30(19)29(18)21;1-2-29-32-25-11-6-12-27-31(25)33(29)26-16-13-18(17-28(26)34-27)19-14-15-24-21-8-4-3-7-20(21)23-10-5-9-22(19)30(23)24/h3-19H,2H2,1H3;3-7,9-17,30H,2,8H2,1H3;3-17H,2H2,1H3.

What are the key properties of 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 1361.62 g/mol, XLogP of 24.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,10b-dihydropyren-4-yl)-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-fluoranthen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-5-perylen-3-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 162222199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).