N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide

C52H39N3OS — CID 170065907

IUPACN'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide
SMILESN/C(=N\c1c(Cc2cccc3oc4c(-c5ccccc5)cc(C5=CC=CCC5)cc4c23)sc2ccccc12)c1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21
InChIInChI=1S/C52H39N3OS/c53-52(36-27-28-40-39-22-10-12-24-44(39)55(45(40)31-36)38-20-8-3-9-21-38)54-50-41-23-11-13-26-47(41)57-48(50)32-35-19-14-25-46-49(35)43-30-37(33-15-4-1-5-16-33)29-42(51(43)56-46)34-17-6-2-7-18-34/h1-4,6-15,17-31,39,44H,5,16,32H2,(H2,53,54)
InChIKeyCLMKJZHGJFCJNJ-UHFFFAOYSA-N
MW753.97 g/mol
LogP13.56
Rot. Bonds7

About N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide

N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide (PubChem CID 170065907) has the molecular formula C52H39N3OS and a molecular weight of 753.97 g/mol. Its IUPAC name is N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide
PubChem CID170065907
Molecular FormulaC52H39N3OS
Molecular Weight753.97 g/mol
Exact Mass753.28
IUPAC NameN'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide
SMILESN/C(=N\c1c(Cc2cccc3oc4c(-c5ccccc5)cc(C5=CC=CCC5)cc4c23)sc2ccccc12)c1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21
InChIInChI=1S/C52H39N3OS/c53-52(36-27-28-40-39-22-10-12-24-44(39)55(45(40)31-36)38-20-8-3-9-21-38)54-50-41-23-11-13-26-47(41)57-48(50)32-35-19-14-25-46-49(35)43-30-37(33-15-4-1-5-16-33)29-42(51(43)56-46)34-17-6-2-7-18-34/h1-4,6-15,17-31,39,44H,5,16,32H2,(H2,53,54)
InChIKeyCLMKJZHGJFCJNJ-UHFFFAOYSA-N
XLogP13.56
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide
CID 170067451
9-[4-(10-cyclohexa-1,3-dien-1-yl-4-methyl-9-phenyl-3,4-dihydroanthracen-2-yl)phenyl]-7-dibenzofuran-4-yl-4a,9a-dihydrocarbazole
CID 123729608
N'-[2-[[8-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenyldibenzofuran-1-yl]methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide
CID 170068094
7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
CID 144640484
4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978702
N-benzylmethanimine;3-N'-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]-1-benzothiophen-3-yl]-9,9-dimethyl-5-N'-methylidenespiro[anthracene-10,9'-fluorene]-3',5'-dicarboximidamide;toluene
CID 142480269
3-cyclohexa-1,3-dien-1-yl-9-(2-dibenzofuran-4-yl-9-phenylcarbazol-4-yl)-6-phenylcarbazole
CID 163435129
2-cyclohexa-1,3-dien-1-yl-9-[6-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenylcarbazole
CID 155203381
7-[9-(2-phenyldibenzofuran-4-yl)-4b,8a-dihydrocarbazol-2-yl]-9-(2-phenylphenyl)-1,2-dihydrocarbazole
CID 167200383
9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
CID 146395864
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
CID 166962394
9-(4-dibenzofuran-4-ylphenyl)-3-[(9-phenyl-4b,8a-dihydrocarbazol-3-yl)methyl]carbazole
CID 155237382

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide?
The IUPAC name of N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide (CID 170065907) is N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide.
What is the SMILES notation for N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide?
The canonical SMILES for N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide is N/C(=N\c1c(Cc2cccc3oc4c(-c5ccccc5)cc(C5=CC=CCC5)cc4c23)sc2ccccc12)c1ccc2c(c1)N(c1ccccc1)C1C=CC=CC21.
What is the InChIKey of N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide?
The InChIKey is CLMKJZHGJFCJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3OS/c53-52(36-27-28-40-39-22-10-12-24-44(39)55(45(40)31-36)38-20-8-3-9-21-38)54-50-41-23-11-13-26-47(41)57-48(50)32-35-19-14-25-46-49(35)43-30-37(33-15-4-1-5-16-33)29-42(51(43)56-46)34-17-6-2-7-18-34/h1-4,6-15,17-31,39,44H,5,16,32H2,(H2,53,54).
What are the key properties of N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide?
N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide has a molecular weight of 753.97 g/mol, XLogP of 13.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(8-cyclohexa-1,3-dien-1-yl-6-phenyldibenzofuran-1-yl)methyl]-1-benzothiophen-3-yl]-9-phenyl-4b,8a-dihydrocarbazole-2-carboximidamide is sourced from PubChem (CID 170065907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).