N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide

C39H32N4O — CID 170129915

IUPACN'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide
SMILESNC(N/C(=N\Cc1ccc(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32N4O/c40-38(27-11-3-1-4-12-27)42-39(28-13-5-2-6-14-28)41-25-26-19-21-29(22-20-26)43-34-17-9-7-15-30(34)32-23-33-31-16-8-10-18-36(31)44-37(33)24-35(32)43/h1-24,31,36,38H,25,40H2,(H,41,42)
InChIKeyJGETUXWHABFSQJ-UHFFFAOYSA-N
MW572.71 g/mol
LogP7.95
Rot. Bonds6

About N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide

N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide (PubChem CID 170129915) has the molecular formula C39H32N4O and a molecular weight of 572.71 g/mol. Its IUPAC name is N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide
PubChem CID170129915
Molecular FormulaC39H32N4O
Molecular Weight572.71 g/mol
Exact Mass572.26
IUPAC NameN'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide
SMILESNC(N/C(=N\Cc1ccc(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32N4O/c40-38(27-11-3-1-4-12-27)42-39(28-13-5-2-6-14-28)41-25-26-19-21-29(22-20-26)43-34-17-9-7-15-30(34)32-23-33-31-16-8-10-18-36(31)44-37(33)24-35(32)43/h1-24,31,36,38H,25,40H2,(H,41,42)
InChIKeyJGETUXWHABFSQJ-UHFFFAOYSA-N
XLogP7.95
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide?
The IUPAC name of N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide (CID 170129915) is N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide is NC(N/C(=N\Cc1ccc(-n2c3ccccc3c3cc4c(cc32)OC2C=CC=CC42)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide?
The InChIKey is JGETUXWHABFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O/c40-38(27-11-3-1-4-12-27)42-39(28-13-5-2-6-14-28)41-25-26-19-21-29(22-20-26)43-34-17-9-7-15-30(34)32-23-33-31-16-8-10-18-36(31)44-37(33)24-35(32)43/h1-24,31,36,38H,25,40H2,(H,41,42).
What are the key properties of N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide?
N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide has a molecular weight of 572.71 g/mol, XLogP of 7.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]methyl]-N-[amino(phenyl)methyl]benzenecarboximidamide is sourced from PubChem (CID 170129915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).