18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene

C49H40N4O4 — CID 176817229

About 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene

18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene (PubChem CID 176817229) has the molecular formula C49H40N4O4 and a molecular weight of 748.88 g/mol. Its IUPAC name is 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene
• PubChem CID: 176817229
• Molecular Formula: C49H40N4O4
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.30
• IUPAC Name: 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc4c(cc23)oc2ccccc24)nc2ccc3c4oc(C(C)(C)C)nc4oc3c21
• InChI: InChI=1S/C49H40N4O4/c1-25(2)33-22-28(27-14-9-8-10-15-27)23-34(26(3)4)40(33)53-41-36(21-20-31-43(41)56-47-44(31)57-48(52-47)49(5,6)7)50-45(53)32-18-13-17-29-35-24-38-39(51-46(35)55-42(29)32)30-16-11-12-19-37(30)54-38/h8-26H,1-7H3
• InChIKey: BTBUCNRYUUXKNS-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 96.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene?

The IUPAC name of 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene (CID 176817229) is 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene.

What is the SMILES notation for 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene?

The canonical SMILES for 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2nc4c(cc23)oc2ccccc24)nc2ccc3c4oc(C(C)(C)C)nc4oc3c21.

What is the InChIKey of 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene?

The InChIKey is BTBUCNRYUUXKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O4/c1-25(2)33-22-28(27-14-9-8-10-15-27)23-34(26(3)4)40(33)53-41-36(21-20-31-43(41)56-47-44(31)57-48(52-47)49(5,6)7)50-45(53)32-18-13-17-29-35-24-38-39(51-46(35)55-42(29)32)30-16-11-12-19-37(30)54-38/h8-26H,1-7H3.

What are the key properties of 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene?

18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene has a molecular weight of 748.88 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[12-tert-butyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11,15-dioxa-3,5,13-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,7,10(14),12-hexaen-4-yl]-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene is sourced from PubChem (CID 176817229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).