(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid

C110H134N6O6 — CID 177394832

IUPAC(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc(/C=C(/C#N)C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C110H134N6O6/c1-5-9-13-17-21-25-29-33-37-45-77-119-101-55-49-56-102(120-78-46-38-34-30-26-22-18-14-10-6-2)108(101)106-95-71-69-91(112-95)90(68-63-83-59-61-84(62-60-83)81-86(82-111)110(117)118)92-70-72-96(113-92)107(109-103(121-79-47-39-35-31-27-23-19-15-11-7-3)57-50-58-104(109)122-80-48-40-36-32-28-24-20-16-12-8-4)98-76-74-94(115-98)105(93-73-75-97(106)114-93)85-64-66-87(67-65-85)116-99-53-43-41-51-88(99)89-52-42-44-54-100(89)116/h41-44,49-62,64-67,69-76,81,112,115H,5-40,45-48,77-80H2,1-4H3,(H,117,118)/b86-81-,91-90-,92-90-,105-93-,105-94-,106-95+,106-97+,107-96+,107-98+
InChIKeyNBSZWLNRXWJPEF-XZRZULFTSA-N
MW1636.32 g/mol
LogP31.34
Rot. Bonds54

About (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 177394832) has the molecular formula C110H134N6O6 and a molecular weight of 1636.32 g/mol. Its IUPAC name is (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID177394832
Molecular FormulaC110H134N6O6
Molecular Weight1636.32 g/mol
Exact Mass1635.04
IUPAC Name(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc(/C=C(/C#N)C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C110H134N6O6/c1-5-9-13-17-21-25-29-33-37-45-77-119-101-55-49-56-102(120-78-46-38-34-30-26-22-18-14-10-6-2)108(101)106-95-71-69-91(112-95)90(68-63-83-59-61-84(62-60-83)81-86(82-111)110(117)118)92-70-72-96(113-92)107(109-103(121-79-47-39-35-31-27-23-19-15-11-7-3)57-50-58-104(109)122-80-48-40-36-32-28-24-20-16-12-8-4)98-76-74-94(115-98)105(93-73-75-97(106)114-93)85-64-66-87(67-65-85)116-99-53-43-41-51-88(99)89-52-42-44-54-100(89)116/h41-44,49-62,64-67,69-76,81,112,115H,5-40,45-48,77-80H2,1-4H3,(H,117,118)/b86-81-,91-90-,92-90-,105-93-,105-94-,106-95+,106-97+,107-96+,107-98+
InChIKeyNBSZWLNRXWJPEF-XZRZULFTSA-N
XLogP31.34
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.32
LogP ≤ 531.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid (CID 177394832) is (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc(/C=C(/C#N)C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is NBSZWLNRXWJPEF-XZRZULFTSA-N. The full InChI is InChI=1S/C110H134N6O6/c1-5-9-13-17-21-25-29-33-37-45-77-119-101-55-49-56-102(120-78-46-38-34-30-26-22-18-14-10-6-2)108(101)106-95-71-69-91(112-95)90(68-63-83-59-61-84(62-60-83)81-86(82-111)110(117)118)92-70-72-96(113-92)107(109-103(121-79-47-39-35-31-27-23-19-15-11-7-3)57-50-58-104(109)122-80-48-40-36-32-28-24-20-16-12-8-4)98-76-74-94(115-98)105(93-73-75-97(106)114-93)85-64-66-87(67-65-85)116-99-53-43-41-51-88(99)89-52-42-44-54-100(89)116/h41-44,49-62,64-67,69-76,81,112,115H,5-40,45-48,77-80H2,1-4H3,(H,117,118)/b86-81-,91-90-,92-90-,105-93-,105-94-,106-95+,106-97+,107-96+,107-98+.
What are the key properties of (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 1636.32 g/mol, XLogP of 31.34, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-[15-(4-carbazol-9-ylphenyl)-10,20-bis(2,6-didodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177394832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).