N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C69H45N5S2 — CID 171771562

IUPACN'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N\Cc1cc(-c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)ccc1-c1cccc2c1sc1c2ccc2c3ccccc3n(-c3ccccc3)c21)c1ccccc1)c1ccccc1
InChIInChI=1S/C69H45N5S2/c70-68(43-19-5-1-6-20-43)72-69(44-21-7-2-8-22-44)71-42-46-41-45(50-29-17-31-56-58-39-37-53-51-27-13-15-33-60(51)73(47-23-9-3-10-24-47)62(53)66(58)75-64(50)56)35-36-49(46)55-30-18-32-57-59-40-38-54-52-28-14-16-34-61(52)74(48-25-11-4-12-26-48)63(54)67(59)76-65(55)57/h1-41H,42H2,(H2,70,71,72)
InChIKeyXQZGKXSLRQXNKN-UHFFFAOYSA-N
MW1008.29 g/mol
LogP18.30
Rot. Bonds8

About N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 171771562) has the molecular formula C69H45N5S2 and a molecular weight of 1008.29 g/mol. Its IUPAC name is N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID171771562
Molecular FormulaC69H45N5S2
Molecular Weight1008.29 g/mol
Exact Mass1007.31
IUPAC NameN'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N\Cc1cc(-c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)ccc1-c1cccc2c1sc1c2ccc2c3ccccc3n(-c3ccccc3)c21)c1ccccc1)c1ccccc1
InChIInChI=1S/C69H45N5S2/c70-68(43-19-5-1-6-20-43)72-69(44-21-7-2-8-22-44)71-42-46-41-45(50-29-17-31-56-58-39-37-53-51-27-13-15-33-60(51)73(47-23-9-3-10-24-47)62(53)66(58)75-64(50)56)35-36-49(46)55-30-18-32-57-59-40-38-54-52-28-14-16-34-61(52)74(48-25-11-4-12-26-48)63(54)67(59)76-65(55)57/h1-41H,42H2,(H2,70,71,72)
InChIKeyXQZGKXSLRQXNKN-UHFFFAOYSA-N
XLogP18.30
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.29
LogP ≤ 518.30
H-Bond Donors ≤ 51
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

N'-(N-benzyl-C-phenylcarbonimidoyl)-4-(11-hydroxy-10,12-diphenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
CID 145268808
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 174281783
3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 164724135
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 147668438
N'-[N-[[4-[3-(1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaen-4-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 144906675
10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153459461
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602505
10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 129254628
N-[amino(phenyl)methylidene]-N'-[[2-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 170131255
10-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole;10-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 161495487

Frequently Asked Questions

What is the IUPAC name of N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 171771562) is N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is N/C(=N\C(=N\Cc1cc(-c2cccc3c2sc2c3ccc3c4ccccc4n(-c4ccccc4)c32)ccc1-c1cccc2c1sc1c2ccc2c3ccccc3n(-c3ccccc3)c21)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is XQZGKXSLRQXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N5S2/c70-68(43-19-5-1-6-20-43)72-69(44-21-7-2-8-22-44)71-42-46-41-45(50-29-17-31-56-58-39-37-53-51-27-13-15-33-60(51)73(47-23-9-3-10-24-47)62(53)66(58)75-64(50)56)35-36-49(46)55-30-18-32-57-59-40-38-54-52-28-14-16-34-61(52)74(48-25-11-4-12-26-48)63(54)67(59)76-65(55)57/h1-41H,42H2,(H2,70,71,72).
What are the key properties of N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 1008.29 g/mol, XLogP of 18.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 171771562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).