N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide

C46H38N2O2 — CID 142561172

IUPACN'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide
SMILESC=N/C(=N/CC1C=CC=CC1)C1=C(c2cccc3c2OC2C=CC4=C(c5ccccc5C4(c4ccccc4)c4ccccc4)C2O3)CCC=C1
InChIInChI=1S/C46H38N2O2/c1-47-45(48-30-31-16-5-2-6-17-31)36-23-12-11-22-34(36)35-25-15-27-40-43(35)49-41-29-28-39-42(44(41)50-40)37-24-13-14-26-38(37)46(39,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-10,12-16,18-21,23-29,31,41,44H,1,11,17,22,30H2/b48-45+
InChIKeyKOJKYSCUKLXUSS-YRBWTHCGSA-N
MW650.82 g/mol
LogP9.90
Rot. Bonds6

About N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide

N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide (PubChem CID 142561172) has the molecular formula C46H38N2O2 and a molecular weight of 650.82 g/mol. Its IUPAC name is N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide
PubChem CID142561172
Molecular FormulaC46H38N2O2
Molecular Weight650.82 g/mol
Exact Mass650.29
IUPAC NameN'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide
SMILESC=N/C(=N/CC1C=CC=CC1)C1=C(c2cccc3c2OC2C=CC4=C(c5ccccc5C4(c4ccccc4)c4ccccc4)C2O3)CCC=C1
InChIInChI=1S/C46H38N2O2/c1-47-45(48-30-31-16-5-2-6-17-31)36-23-12-11-22-34(36)35-25-15-27-40-43(35)49-41-29-28-39-42(44(41)50-40)37-24-13-14-26-38(37)46(39,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-10,12-16,18-21,23-29,31,41,44H,1,11,17,22,30H2/b48-45+
InChIKeyKOJKYSCUKLXUSS-YRBWTHCGSA-N
XLogP9.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[6-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene
CID 142560981
(2Z)-4-cyclohexa-2,4-dien-1-yl-1-[4-[2-(9-phenylxanthen-9-yl)cyclohexa-1,3-dien-1-yl]phenyl]penta-2,4-dien-1-amine
CID 138636147
N-[4-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]-4,4a-dihydronaphthalen-1-amine
CID 166924257
N-phenyl-N-[4-(2-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),7,11,16,18-heptaene-10,9'-fluorene]-16-amine
CID 138583047
N'-benzyl-N-methylidene-2'-prop-1-en-2-ylspiro[5,6-dihydrofluorene-9,9'-fluorene]-2-carboximidamide
CID 166990759
8,8-diphenyltetracyclo[7.5.0.02,7.012,14]tetradeca-1(9),2,4,6,10-pentaene
CID 144950942
N-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 146413642
CID 89104631
CID 89104631
4-[4-[9-(4-phenylphenyl)-3,4-dihydrofluoren-9-yl]phenyl]dibenzofuran
CID 66656897
9-cyclohexa-1,5-dien-1-yl-4,9-diphenylfluorene
CID 142347056
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
N-[4-(8a,9-dihydrophenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-N-[(E)-3-[3,4-bis(ethenyl)-1-methylidene-7,8-dihydro-2H-naphthalen-2-yl]prop-1-enyl]-9,9-diphenyl-3,4-dihydrofluoren-2-amine
CID 153471186

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide (CID 142561172) is N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide is C=N/C(=N/CC1C=CC=CC1)C1=C(c2cccc3c2OC2C=CC4=C(c5ccccc5C4(c4ccccc4)c4ccccc4)C2O3)CCC=C1.
What is the InChIKey of N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is KOJKYSCUKLXUSS-YRBWTHCGSA-N. The full InChI is InChI=1S/C46H38N2O2/c1-47-45(48-30-31-16-5-2-6-17-31)36-23-12-11-22-34(36)35-25-15-27-40-43(35)49-41-29-28-39-42(44(41)50-40)37-24-13-14-26-38(37)46(39,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-10,12-16,18-21,23-29,31,41,44H,1,11,17,22,30H2/b48-45+.
What are the key properties of N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide?
N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 650.82 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 142561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).