N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide

C30H25N3S — CID 164569145

IUPACN'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide
SMILESCNC(N=C(N)c1cccc2c1sc1ccccc12)c1ccc2c(c1)C1CC1c1ccccc1-2
InChIInChI=1S/C30H25N3S/c1-32-30(17-13-14-20-18-7-2-3-8-19(18)25-16-26(25)24(20)15-17)33-29(31)23-11-6-10-22-21-9-4-5-12-27(21)34-28(22)23/h2-15,25-26,30,32H,16H2,1H3,(H2,31,33)
InChIKeyLKNHHADPCLRXFM-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.93
Rot. Bonds4

About N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide

N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide (PubChem CID 164569145) has the molecular formula C30H25N3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide.

Molecular Properties

Compound NameN'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide
PubChem CID164569145
Molecular FormulaC30H25N3S
Molecular Weight459.62 g/mol
Exact Mass459.18
IUPAC NameN'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide
SMILESCNC(N=C(N)c1cccc2c1sc1ccccc12)c1ccc2c(c1)C1CC1c1ccccc1-2
InChIInChI=1S/C30H25N3S/c1-32-30(17-13-14-20-18-7-2-3-8-19(18)25-16-26(25)24(20)15-17)33-29(31)23-11-6-10-22-21-9-4-5-12-27(21)34-28(22)23/h2-15,25-26,30,32H,16H2,1H3,(H2,31,33)
InChIKeyLKNHHADPCLRXFM-UHFFFAOYSA-N
XLogP6.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.93
H-Bond Donors ≤ 52
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

6-Dibenzothiophen-2-yl-4-(4-fluoro-3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 139304268
2-[6-(3-Dibenzothiophen-2-ylphenyl)naphthalen-2-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 89991769
2-Dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-2-yl)-4-[3-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 118651217
4-(6-Dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 123562305
4-[3-(5-Methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129054467
2,4-Diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129054520
2-[2-(4-Dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099073
4-(4-Dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
CID 129109640
4-Dibenzothiophen-2-yl-2-(4-phenylphenyl)-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 132127168
2-Dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 134198604
2-(8-Methyldibenzothiophen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134198668
1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine
CID 134198920

Frequently Asked Questions

What is the IUPAC name of N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide?
The IUPAC name of N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide (CID 164569145) is N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide.
What is the SMILES notation for N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide?
The canonical SMILES for N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide is CNC(N=C(N)c1cccc2c1sc1ccccc12)c1ccc2c(c1)C1CC1c1ccccc1-2.
What is the InChIKey of N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide?
The InChIKey is LKNHHADPCLRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3S/c1-32-30(17-13-14-20-18-7-2-3-8-19(18)25-16-26(25)24(20)15-17)33-29(31)23-11-6-10-22-21-9-4-5-12-27(21)34-28(22)23/h2-15,25-26,30,32H,16H2,1H3,(H2,31,33).
What are the key properties of N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide?
N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide has a molecular weight of 459.62 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide is sourced from PubChem (CID 164569145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).