6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

C49H42N4O2 — CID 177270858

About 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (PubChem CID 177270858) has the molecular formula C49H42N4O2 and a molecular weight of 718.90 g/mol. Its IUPAC name is 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
• PubChem CID: 177270858
• Molecular Formula: C49H42N4O2
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.33
• IUPAC Name: 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)nc2ccc3ccccc3c21
• InChI: InChI=1S/C49H42N4O2/c1-27(2)35-24-31(29-14-9-8-10-15-29)25-36(28(3)4)44(35)53-45-32-17-12-11-16-30(32)20-21-39(45)51-47(53)34-19-13-18-33-42-41(54-46(33)34)26-37-38(50-42)22-23-40-43(37)52-48(55-40)49(5,6)7/h8-28H,1-7H3
• InChIKey: WXDAERAROSKPGF-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The IUPAC name of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (CID 177270858) is 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

What is the SMILES notation for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The canonical SMILES for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)nc2ccc3ccccc3c21.

What is the InChIKey of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The InChIKey is WXDAERAROSKPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4O2/c1-27(2)35-24-31(29-14-9-8-10-15-29)25-36(28(3)4)44(35)53-45-32-17-12-11-16-30(32)20-21-39(45)51-47(53)34-19-13-18-33-42-41(54-46(33)34)26-37-38(50-42)22-23-40-43(37)52-48(55-40)49(5,6)7/h8-28H,1-7H3.

What are the key properties of 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene has a molecular weight of 718.90 g/mol, XLogP of 13.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 177270858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).