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'}

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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).