N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide

C39H27N5O — CID 118228212

IUPACN-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1cccc(-n2c3ccccc3c3c4oc(-c5ccccc5)nc4ccc32)c1
InChIInChI=1S/C39H27N5O/c40-37(26-13-4-1-5-14-26)44(38(41)27-15-6-2-7-16-27)30-20-12-19-29(25-30)43-33-22-11-10-21-31(33)35-34(43)24-23-32-36(35)45-39(42-32)28-17-8-3-9-18-28/h1-25,40-41H/b40-37+,41-38+
InChIKeyBMUXSPAKDUGMKK-OSMLNQHTSA-N
MW581.68 g/mol
LogP9.45
Rot. Bonds5

About N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide

N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide (PubChem CID 118228212) has the molecular formula C39H27N5O and a molecular weight of 581.68 g/mol. Its IUPAC name is N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide
PubChem CID118228212
Molecular FormulaC39H27N5O
Molecular Weight581.68 g/mol
Exact Mass581.22
IUPAC NameN-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1cccc(-n2c3ccccc3c3c4oc(-c5ccccc5)nc4ccc32)c1
InChIInChI=1S/C39H27N5O/c40-37(26-13-4-1-5-14-26)44(38(41)27-15-6-2-7-16-27)30-20-12-19-29(25-30)43-33-22-11-10-21-31(33)35-34(43)24-23-32-36(35)45-39(42-32)28-17-8-3-9-18-28/h1-25,40-41H/b40-37+,41-38+
InChIKeyBMUXSPAKDUGMKK-OSMLNQHTSA-N
XLogP9.45
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 118228651
2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole
CID 159252427
2-phenyl-6-[3-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-[1,3]oxazolo[4,5-c]carbazole;2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1,3]oxazolo[4,5-c]carbazole
CID 159545018
6-[3-(2,6-dipyridin-4-ylpyrimidin-4-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 123490836
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 159794158
2-phenyl-6-[3-[6-pyridin-4-yl-4-(4-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]-[1,3]oxazolo[4,5-c]carbazole
CID 123823501
2-phenyl-N-(9-phenylcarbazol-4-yl)-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124431
N-(3-carbazol-9-ylphenyl)-N-dibenzofuran-3-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 170410254
2-phenyl-6-quinolin-5-yl-[1,3]oxazolo[4,5-c]carbazole
CID 118228204
5-phenyl-N-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631565
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647004
6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole;6-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 159825657

Frequently Asked Questions

What is the IUPAC name of N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide?
The IUPAC name of N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide (CID 118228212) is N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide?
The canonical SMILES for N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide is [H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccccc1)c1cccc(-n2c3ccccc3c3c4oc(-c5ccccc5)nc4ccc32)c1.
What is the InChIKey of N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide?
The InChIKey is BMUXSPAKDUGMKK-OSMLNQHTSA-N. The full InChI is InChI=1S/C39H27N5O/c40-37(26-13-4-1-5-14-26)44(38(41)27-15-6-2-7-16-27)30-20-12-19-29(25-30)43-33-22-11-10-21-31(33)35-34(43)24-23-32-36(35)45-39(42-32)28-17-8-3-9-18-28/h1-25,40-41H/b40-37+,41-38+.
What are the key properties of N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide?
N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide has a molecular weight of 581.68 g/mol, XLogP of 9.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenecarboximidoyl)-N-[3-(2-phenyl-[1,3]oxazolo[4,5-c]carbazol-6-yl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 118228212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).