N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide

C70H50BN5O2 — CID 144597072

IUPACN'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(B(c6ccc(Oc7ccccc7)cc6)c6ccc(Oc7ccccc7)cc6)c5)c4c32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C70H50BN5O2/c1-72-69(50-21-6-2-7-22-50)74-70(51-23-8-3-9-24-51)73-48-49-20-18-26-55(46-49)75-65-34-16-14-32-61(65)63-44-45-64-62-33-15-17-35-66(62)76(68(64)67(63)75)56-27-19-25-54(47-56)71(52-36-40-59(41-37-52)77-57-28-10-4-11-29-57)53-38-42-60(43-39-53)78-58-30-12-5-13-31-58/h2-47H,1,48H2/b73-70-,74-69-
InChIKeyNNBFFSUHWUKDAZ-VPTBXMKSSA-N
MW1004.01 g/mol
LogP15.08
Rot. Bonds13

About N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide

N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide (PubChem CID 144597072) has the molecular formula C70H50BN5O2 and a molecular weight of 1004.01 g/mol. Its IUPAC name is N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
PubChem CID144597072
Molecular FormulaC70H50BN5O2
Molecular Weight1004.01 g/mol
Exact Mass1003.41
IUPAC NameN'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(B(c6ccc(Oc7ccccc7)cc6)c6ccc(Oc7ccccc7)cc6)c5)c4c32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C70H50BN5O2/c1-72-69(50-21-6-2-7-22-50)74-70(51-23-8-3-9-24-51)73-48-49-20-18-26-55(46-49)75-65-34-16-14-32-61(65)63-44-45-64-62-33-15-17-35-66(62)76(68(64)67(63)75)56-27-19-25-54(47-56)71(52-36-40-59(41-37-52)77-57-28-10-4-11-29-57)53-38-42-60(43-39-53)78-58-30-12-5-13-31-58/h2-47H,1,48H2/b73-70-,74-69-
InChIKeyNNBFFSUHWUKDAZ-VPTBXMKSSA-N
XLogP15.08
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.01
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
N-methylidene-N'-[[3-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]benzenecarboximidamide
CID 144705430
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
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
N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
CID 170135042
phenyl-[9-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]carbazol-2-yl]-[9-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]carbazol-3-yl]borane
CID 162187061

Frequently Asked Questions

What is the IUPAC name of N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide (CID 144597072) is N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide is C=N/C(=N\C(=N/Cc1cccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(B(c6ccc(Oc7ccccc7)cc6)c6ccc(Oc7ccccc7)cc6)c5)c4c32)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide?
The InChIKey is NNBFFSUHWUKDAZ-VPTBXMKSSA-N. The full InChI is InChI=1S/C70H50BN5O2/c1-72-69(50-21-6-2-7-22-50)74-70(51-23-8-3-9-24-51)73-48-49-20-18-26-55(46-49)75-65-34-16-14-32-61(65)63-44-45-64-62-33-15-17-35-66(62)76(68(64)67(63)75)56-27-19-25-54(47-56)71(52-36-40-59(41-37-52)77-57-28-10-4-11-29-57)53-38-42-60(43-39-53)78-58-30-12-5-13-31-58/h2-47H,1,48H2/b73-70-,74-69-.
What are the key properties of N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide?
N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide has a molecular weight of 1004.01 g/mol, XLogP of 15.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 144597072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).