(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide

C44H37N3O — CID 170244145

IUPAC(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide
SMILESC=C1/C=C(c2ccc3c4c(cccc24)C2CC=CC=C32)\C=C(C(\N)=N\C(=N\Cc2ccccc2)c2ccccc2)/CC2=C(C=CCC2)O1
InChIInChI=1S/C44H37N3O/c1-29-25-33(35-23-24-40-37-19-10-9-18-36(37)39-21-12-20-38(35)42(39)40)27-34(26-32-17-8-11-22-41(32)48-29)43(45)47-44(31-15-6-3-7-16-31)46-28-30-13-4-2-5-14-30/h2-7,9-16,19-25,27,36H,1,8,17-18,26,28H2,(H2,45,46,47)/b33-25+,34-27+
InChIKeyKTBSIAZJIQITLM-MVMPATBUSA-N
MW623.80 g/mol
LogP10.13
Rot. Bonds5

About (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide

(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide (PubChem CID 170244145) has the molecular formula C44H37N3O and a molecular weight of 623.80 g/mol. Its IUPAC name is (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide.

Molecular Properties

Compound Name(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide
PubChem CID170244145
Molecular FormulaC44H37N3O
Molecular Weight623.80 g/mol
Exact Mass623.29
IUPAC Name(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide
SMILESC=C1/C=C(c2ccc3c4c(cccc24)C2CC=CC=C32)\C=C(C(\N)=N\C(=N\Cc2ccccc2)c2ccccc2)/CC2=C(C=CCC2)O1
InChIInChI=1S/C44H37N3O/c1-29-25-33(35-23-24-40-37-19-10-9-18-36(37)39-21-12-20-38(35)42(39)40)27-34(26-32-17-8-11-22-41(32)48-29)43(45)47-44(31-15-6-3-7-16-31)46-28-30-13-4-2-5-14-30/h2-7,9-16,19-25,27,36H,1,8,17-18,26,28H2,(H2,45,46,47)/b33-25+,34-27+
InChIKeyKTBSIAZJIQITLM-MVMPATBUSA-N
XLogP10.13
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide?
The IUPAC name of (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide (CID 170244145) is (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide.
What is the SMILES notation for (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide?
The canonical SMILES for (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide is C=C1/C=C(c2ccc3c4c(cccc24)C2CC=CC=C32)\C=C(C(\N)=N\C(=N\Cc2ccccc2)c2ccccc2)/CC2=C(C=CCC2)O1.
What is the InChIKey of (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide?
The InChIKey is KTBSIAZJIQITLM-MVMPATBUSA-N. The full InChI is InChI=1S/C44H37N3O/c1-29-25-33(35-23-24-40-37-19-10-9-18-36(37)39-21-12-20-38(35)42(39)40)27-34(26-32-17-8-11-22-41(32)48-29)43(45)47-44(31-15-6-3-7-16-31)46-28-30-13-4-2-5-14-30/h2-7,9-16,19-25,27,36H,1,8,17-18,26,28H2,(H2,45,46,47)/b33-25+,34-27+.
What are the key properties of (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide?
(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide has a molecular weight of 623.80 g/mol, XLogP of 10.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide is sourced from PubChem (CID 170244145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).