N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine

C59H38N4O3 — CID 138690534

IUPACN-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine
SMILESCC1(C)c2cnccc2-c2c1cc(N(c1ccccc1)c1cccc3c1oc1ncccc13)c1c2oc2c(C(c3ccccc3)c3cccc4c3oc3ncccc34)c3ccccc3cc21
InChIInChI=1S/C59H38N4O3/c1-59(2)45-32-48(63(36-18-7-4-8-19-36)47-26-12-22-39-41-25-14-29-62-58(41)66-54(39)47)51-44-31-35-17-9-10-20-37(35)52(55(44)64-56(51)50(45)42-27-30-60-33-46(42)59)49(34-15-5-3-6-16-34)43-23-11-21-38-40-24-13-28-61-57(40)65-53(38)43/h3-33,49H,1-2H3
InChIKeyKEAUIBRJKSNSCS-UHFFFAOYSA-N
MW850.98 g/mol
LogP15.68
Rot. Bonds6

About N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine

N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine (PubChem CID 138690534) has the molecular formula C59H38N4O3 and a molecular weight of 850.98 g/mol. Its IUPAC name is N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine.

Molecular Properties

Compound NameN-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine
PubChem CID138690534
Molecular FormulaC59H38N4O3
Molecular Weight850.98 g/mol
Exact Mass850.29
IUPAC NameN-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine
SMILESCC1(C)c2cnccc2-c2c1cc(N(c1ccccc1)c1cccc3c1oc1ncccc13)c1c2oc2c(C(c3ccccc3)c3cccc4c3oc3ncccc34)c3ccccc3cc21
InChIInChI=1S/C59H38N4O3/c1-59(2)45-32-48(63(36-18-7-4-8-19-36)47-26-12-22-39-41-25-14-29-62-58(41)66-54(39)47)51-44-31-35-17-9-10-20-37(35)52(55(44)64-56(51)50(45)42-27-30-60-33-46(42)59)49(34-15-5-3-6-16-34)43-23-11-21-38-40-24-13-28-61-57(40)65-53(38)43/h3-33,49H,1-2H3
InChIKeyKEAUIBRJKSNSCS-UHFFFAOYSA-N
XLogP15.68
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine?
The IUPAC name of N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine (CID 138690534) is N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine.
What is the SMILES notation for N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine?
The canonical SMILES for N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine is CC1(C)c2cnccc2-c2c1cc(N(c1ccccc1)c1cccc3c1oc1ncccc13)c1c2oc2c(C(c3ccccc3)c3cccc4c3oc3ncccc34)c3ccccc3cc21.
What is the InChIKey of N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine?
The InChIKey is KEAUIBRJKSNSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4O3/c1-59(2)45-32-48(63(36-18-7-4-8-19-36)47-26-12-22-39-41-25-14-29-62-58(41)66-54(39)47)51-44-31-35-17-9-10-20-37(35)52(55(44)64-56(51)50(45)42-27-30-60-33-46(42)59)49(34-15-5-3-6-16-34)43-23-11-21-38-40-24-13-28-61-57(40)65-53(38)43/h3-33,49H,1-2H3.
What are the key properties of N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine?
N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine has a molecular weight of 850.98 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1]benzofuro[2,3-b]pyridin-8-yl)-22-[[1]benzofuro[2,3-b]pyridin-8-yl(phenyl)methyl]-9,9-dimethyl-N-phenyl-24-oxa-6-azahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3(8),4,6,10,12,14,16,18,20,22-undecaen-12-amine is sourced from PubChem (CID 138690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).