5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene

C107H120N8O8 — CID 58460501

About 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene

5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene (PubChem CID 58460501) has the molecular formula C107H120N8O8 and a molecular weight of 1646.18 g/mol. Its IUPAC name is 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene.

Molecular Properties

• Compound Name: 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene
• PubChem CID: 58460501
• Molecular Formula: C107H120N8O8
• Molecular Weight: 1646.18 g/mol
• Exact Mass: 1644.92
• IUPAC Name: 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene
• SMILES: Cc1c(C)c(C)c2c(c1C)CN(c1ccc(Cc3ccc(N4COc5c(c6c(c7c5CN(c5ccc(Cc8ccc(N9COc%10c(c%11c(c%12c%10CN(C(C)C)CO%12)CN(c%10ccc(C(C)C)cc%10)CO%11)C9)cc8)cc5)CO7)CN(c5ccc(Cc7ccc(N8COc9c(c(C(C)C)c(C(C)C)c(C(C)C)c9C(C)C)C8)cc7)cc5)CO6)C4)cc3)cc1)CO2
• InChI: InChI=1S/C107H120N8O8/c1-64(2)80-29-43-87(44-30-80)115-55-91-101-90(50-108(56-117-101)69(11)12)102-92(103(91)122-62-115)51-111(58-118-102)83-35-21-78(22-36-83)47-79-27-41-86(42-28-79)114-54-95-105-93(52-112(59-119-105)84-37-23-76(24-38-84)45-74-17-31-81(32-18-74)109-48-88-72(15)70(13)71(14)73(16)100(88)116-57-109)104-94(106(95)121-61-114)53-113(60-120-104)85-39-25-77(26-40-85)46-75-19-33-82(34-20-75)110-49-89-96(65(3)4)97(66(5)6)98(67(7)8)99(68(9)10)107(89)123-63-110/h17-44,64-69H,45-63H2,1-16H3
• InChIKey: NKUXMWJRRQFXMV-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 99.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.18
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene?

The IUPAC name of 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene (CID 58460501) is 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene.

What is the SMILES notation for 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene?

The canonical SMILES for 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene is Cc1c(C)c(C)c2c(c1C)CN(c1ccc(Cc3ccc(N4COc5c(c6c(c7c5CN(c5ccc(Cc8ccc(N9COc%10c(c%11c(c%12c%10CN(C(C)C)CO%12)CN(c%10ccc(C(C)C)cc%10)CO%11)C9)cc8)cc5)CO7)CN(c5ccc(Cc7ccc(N8COc9c(c(C(C)C)c(C(C)C)c(C(C)C)c9C(C)C)C8)cc7)cc5)CO6)C4)cc3)cc1)CO2.

What is the InChIKey of 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene?

The InChIKey is NKUXMWJRRQFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H120N8O8/c1-64(2)80-29-43-87(44-30-80)115-55-91-101-90(50-108(56-117-101)69(11)12)102-92(103(91)122-62-115)51-111(58-118-102)83-35-21-78(22-36-83)47-79-27-41-86(42-28-79)114-54-95-105-93(52-112(59-119-105)84-37-23-76(24-38-84)45-74-17-31-81(32-18-74)109-48-88-72(15)70(13)71(14)73(16)100(88)116-57-109)104-94(106(95)121-61-114)53-113(60-120-104)85-39-25-77(26-40-85)46-75-19-33-82(34-20-75)110-49-89-96(65(3)4)97(66(5)6)98(67(7)8)99(68(9)10)107(89)123-63-110/h17-44,64-69H,45-63H2,1-16H3.

What are the key properties of 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene?

5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene has a molecular weight of 1646.18 g/mol, XLogP of 23.37, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-propan-2-yl-17-(4-propan-2-ylphenyl)-11-[4-[[4-[11-[4-[[4-(5,6,7,8-tetramethyl-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-17-[4-[[4-[5,6,7,8-tetra(propan-2-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1,7,13-trien-5-yl]phenyl]methyl]phenyl]-3,9,15-trioxa-5,11,17-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-triene is sourced from PubChem (CID 58460501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).