15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene

C78H65N7O3S — CID 158018568

About 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene

15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene (PubChem CID 158018568) has the molecular formula C78H65N7O3S and a molecular weight of 1180.49 g/mol. Its IUPAC name is 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
• PubChem CID: 158018568
• Molecular Formula: C78H65N7O3S
• Molecular Weight: 1180.49 g/mol
• Exact Mass: 1179.49
• IUPAC Name: 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
• SMILES: CC(C)(C)c1nc2c(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc3c2n1-c1ccccc1O3.CC(C)(C)c1nc2c(-c3ccccc3)ccc3c2n1-c1ccccc1O3.CC(C)(C)c1nc2c(-c3ccncc3)ccc3c2n1-c1ccccc1O3
• InChI: InChI=1S/C33H26N2OS.C23H20N2O.C22H19N3O/c1-33(2,3)32-34-30-24(17-18-27-31(30)35(32)25-11-7-8-12-26(25)36-27)21-13-15-23(16-14-21)29-20-19-28(37-29)22-9-5-4-6-10-22;1-23(2,3)22-24-20-16(15-9-5-4-6-10-15)13-14-19-21(20)25(22)17-11-7-8-12-18(17)26-19;1-22(2,3)21-24-19-15(14-10-12-23-13-11-14)8-9-18-20(19)25(21)16-6-4-5-7-17(16)26-18/h4-20H,1-3H3;4-14H,1-3H3;4-13H,1-3H3
• InChIKey: FFTYNHISYBCHSC-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 94.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.49
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?

The IUPAC name of 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene (CID 158018568) is 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene.

What is the SMILES notation for 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?

The canonical SMILES for 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene is CC(C)(C)c1nc2c(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc3c2n1-c1ccccc1O3.CC(C)(C)c1nc2c(-c3ccccc3)ccc3c2n1-c1ccccc1O3.CC(C)(C)c1nc2c(-c3ccncc3)ccc3c2n1-c1ccccc1O3.

What is the InChIKey of 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?

The InChIKey is FFTYNHISYBCHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2OS.C23H20N2O.C22H19N3O/c1-33(2,3)32-34-30-24(17-18-27-31(30)35(32)25-11-7-8-12-26(25)36-27)21-13-15-23(16-14-21)29-20-19-28(37-29)22-9-5-4-6-10-22;1-23(2,3)22-24-20-16(15-9-5-4-6-10-15)13-14-19-21(20)25(22)17-11-7-8-12-18(17)26-19;1-22(2,3)21-24-19-15(14-10-12-23-13-11-14)8-9-18-20(19)25(21)16-6-4-5-7-17(16)26-18/h4-20H,1-3H3;4-14H,1-3H3;4-13H,1-3H3.

What are the key properties of 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene?

15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene has a molecular weight of 1180.49 g/mol, XLogP of 21.08, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-[4-(5-phenylthiophen-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;15-tert-butyl-12-pyridin-4-yl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene is sourced from PubChem (CID 158018568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).