tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane

C76H93BrN10O6Sn — CID 162265864

About tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane

tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane (PubChem CID 162265864) has the molecular formula C76H93BrN10O6Sn and a molecular weight of 1441.26 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane
• PubChem CID: 162265864
• Molecular Formula: C76H93BrN10O6Sn
• Molecular Weight: 1441.26 g/mol
• Exact Mass: 1440.55
• IUPAC Name: tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane
• SMILES: C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)-c1cccnc1Nc1ccccc1-2.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
• InChI: InChI=1S/C31H31N5O3.C29H28BrN5O2.C4H7O.3C4H9.Sn/c1-19(37)25-26(20-12-14-21(15-13-20)31(16-8-17-31)35-29(38)39-30(2,3)4)36-24-11-7-18-32-27(24)33-23-10-6-5-9-22(23)28(36)34-25;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-3-5-4-2;3*1-3-4-2;/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,32,33)(H,35,38);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);1,4H2,2H3;3*1,3-4H2,2H3
• InChIKey: ZZWUSPLCAFAMGO-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 188.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.26
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane?

The IUPAC name of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane (CID 162265864) is tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane.

What is the SMILES notation for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane?

The canonical SMILES for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)-c1cccnc1Nc1ccccc1-2.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane?

The InChIKey is ZZWUSPLCAFAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3.C29H28BrN5O2.C4H7O.3C4H9.Sn/c1-19(37)25-26(20-12-14-21(15-13-20)31(16-8-17-31)35-29(38)39-30(2,3)4)36-24-11-7-18-32-27(24)33-23-10-6-5-9-22(23)28(36)34-25;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-3-5-4-2;3*1-3-4-2;/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,32,33)(H,35,38);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);1,4H2,2H3;3*1,3-4H2,2H3;.

What are the key properties of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane?

tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1441.26 g/mol, XLogP of 20.01, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 162265864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).