(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid

C122H92N12O12 — CID 123923273

IUPAC(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=C(/C#N)OC=O)ccc54)cc3)c3ccc([nH]3)C(c3ccc(OCn4c5ccccc5c5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)=c3ccc([nH]3)=C(c3ccc(OCn4c5ccccc5c5cc(/C=C(/C#N)C(=O)O)ccc54)cc3)c3ccc2[nH]3)cc1)C(=O)O
InChIInChI=1S/C122H92N12O12/c1-126-107(122(140)141)69-79-29-55-113-96(68-79)92-19-7-11-23-109(92)132(113)59-15-3-5-17-61-143-87-40-32-81(33-41-87)117-100-47-46-99(127-100)116(80-30-38-86(39-31-80)142-60-16-4-2-14-58-131-108-22-10-6-18-91(108)95-67-78(28-54-112(95)131)64-90(72-125)146-75-135)101-48-50-103(128-101)118(82-34-42-88(43-35-82)144-73-133-110-24-12-8-20-93(110)97-65-76(26-56-114(97)133)62-84(70-123)120(136)137)105-52-53-106(130-105)119(104-51-49-102(117)129-104)83-36-44-89(45-37-83)145-74-134-111-25-13-9-21-94(111)98-66-77(27-57-115(98)134)63-85(71-124)121(138)139/h6-13,18-57,62-69,75,127-130H,2-5,14-17,58-61,73-74H2,(H,136,137)(H,138,139)(H,140,141)/b84-62+,85-63-,90-64-,107-69+,116-99?,116-101?,117-100?,117-102?,118-103?,118-105?,119-104?,119-106?
InChIKeyXPFADWOLFHGDHX-UZJPZJQLSA-N
MW1918.15 g/mol
LogP22.45
Rot. Bonds35

About (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 123923273) has the molecular formula C122H92N12O12 and a molecular weight of 1918.15 g/mol. Its IUPAC name is (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID123923273
Molecular FormulaC122H92N12O12
Molecular Weight1918.15 g/mol
Exact Mass1916.70
IUPAC Name(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=C(/C#N)OC=O)ccc54)cc3)c3ccc([nH]3)C(c3ccc(OCn4c5ccccc5c5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)=c3ccc([nH]3)=C(c3ccc(OCn4c5ccccc5c5cc(/C=C(/C#N)C(=O)O)ccc54)cc3)c3ccc2[nH]3)cc1)C(=O)O
InChIInChI=1S/C122H92N12O12/c1-126-107(122(140)141)69-79-29-55-113-96(68-79)92-19-7-11-23-109(92)132(113)59-15-3-5-17-61-143-87-40-32-81(33-41-87)117-100-47-46-99(127-100)116(80-30-38-86(39-31-80)142-60-16-4-2-14-58-131-108-22-10-6-18-91(108)95-67-78(28-54-112(95)131)64-90(72-125)146-75-135)101-48-50-103(128-101)118(82-34-42-88(43-35-82)144-73-133-110-24-12-8-20-93(110)97-65-76(26-56-114(97)133)62-84(70-123)120(136)137)105-52-53-106(130-105)119(104-51-49-102(117)129-104)83-36-44-89(45-37-83)145-74-134-111-25-13-9-21-94(111)98-66-77(27-57-115(98)134)63-85(71-124)121(138)139/h6-13,18-57,62-69,75,127-130H,2-5,14-17,58-61,73-74H2,(H,136,137)(H,138,139)(H,140,141)/b84-62+,85-63-,90-64-,107-69+,116-99?,116-101?,117-100?,117-102?,118-103?,118-105?,119-104?,119-106?
InChIKeyXPFADWOLFHGDHX-UZJPZJQLSA-N
XLogP22.45
TPSA333.73 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.15
LogP ≤ 522.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid
CID 123450419
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate
CID 59899418
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
CID 132579391
3-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid
CID 163558325
(2E,4E)-5-[9-[4-[4-[3-[(1E,3Z)-4-carboxy-4-isocyanobuta-1,3-dienyl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-2-cyanopenta-2,4-dienoic acid
CID 59685487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid (CID 123923273) is (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=C(/C#N)OC=O)ccc54)cc3)c3ccc([nH]3)C(c3ccc(OCn4c5ccccc5c5cc(/C=C(\C#N)C(=O)O)ccc54)cc3)=c3ccc([nH]3)=C(c3ccc(OCn4c5ccccc5c5cc(/C=C(/C#N)C(=O)O)ccc54)cc3)c3ccc2[nH]3)cc1)C(=O)O.
What is the InChIKey of (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is XPFADWOLFHGDHX-UZJPZJQLSA-N. The full InChI is InChI=1S/C122H92N12O12/c1-126-107(122(140)141)69-79-29-55-113-96(68-79)92-19-7-11-23-109(92)132(113)59-15-3-5-17-61-143-87-40-32-81(33-41-87)117-100-47-46-99(127-100)116(80-30-38-86(39-31-80)142-60-16-4-2-14-58-131-108-22-10-6-18-91(108)95-67-78(28-54-112(95)131)64-90(72-125)146-75-135)101-48-50-103(128-101)118(82-34-42-88(43-35-82)144-73-133-110-24-12-8-20-93(110)97-65-76(26-56-114(97)133)62-84(70-123)120(136)137)105-52-53-106(130-105)119(104-51-49-102(117)129-104)83-36-44-89(45-37-83)145-74-134-111-25-13-9-21-94(111)98-66-77(27-57-115(98)134)63-85(71-124)121(138)139/h6-13,18-57,62-69,75,127-130H,2-5,14-17,58-61,73-74H2,(H,136,137)(H,138,139)(H,140,141)/b84-62+,85-63-,90-64-,107-69+,116-99?,116-101?,117-100?,117-102?,118-103?,118-105?,119-104?,119-106?.
What are the key properties of (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1918.15 g/mol, XLogP of 22.45, 35 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123923273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).