5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin

C102H66N12 — CID 56653500

IUPAC5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4ccc([nH]4)c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C102H66N12/c1-61-23-27-67(28-24-61)101-93-55-49-79(112-93)73(35-37-75-81-45-51-89(108-81)97(63-15-7-3-8-16-63)85-39-31-69(103-85)59-70-32-40-86(104-70)98(64-17-9-4-10-18-64)90-52-46-82(75)109-90)77-43-44-78(107-77)74(80-50-56-94(113-80)102(96-58-57-95(101)114-96)68-29-25-62(2)26-30-68)36-38-76-83-47-53-91(110-83)99(65-19-11-5-12-20-65)87-41-33-71(105-87)60-72-34-42-88(106-72)100(66-21-13-6-14-22-66)92-54-48-84(76)111-92/h3-34,39-60,103,105,107,109,111,114H,1-2H3/b69-59-,70-59-,71-60-,72-60-,77-73-,78-74-,79-73-,80-74-,81-75-,82-75-,83-76-,84-76-,97-85-,97-89-,98-86-,98-90-,99-87-,99-91-,100-88-,100-92-,101-93-,101-95-,102-94-,102-96-
InChIKeyXGMLZBUTNDDGJD-YXRLFRNZSA-N
MW1459.73 g/mol
LogP24.01
Rot. Bonds6

About 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin

5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin (PubChem CID 56653500) has the molecular formula C102H66N12 and a molecular weight of 1459.73 g/mol. Its IUPAC name is 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
PubChem CID56653500
Molecular FormulaC102H66N12
Molecular Weight1459.73 g/mol
Exact Mass1458.55
IUPAC Name5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4ccc([nH]4)c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C102H66N12/c1-61-23-27-67(28-24-61)101-93-55-49-79(112-93)73(35-37-75-81-45-51-89(108-81)97(63-15-7-3-8-16-63)85-39-31-69(103-85)59-70-32-40-86(104-70)98(64-17-9-4-10-18-64)90-52-46-82(75)109-90)77-43-44-78(107-77)74(80-50-56-94(113-80)102(96-58-57-95(101)114-96)68-29-25-62(2)26-30-68)36-38-76-83-47-53-91(110-83)99(65-19-11-5-12-20-65)87-41-33-71(105-87)60-72-34-42-88(106-72)100(66-21-13-6-14-22-66)92-54-48-84(76)111-92/h3-34,39-60,103,105,107,109,111,114H,1-2H3/b69-59-,70-59-,71-60-,72-60-,77-73-,78-74-,79-73-,80-74-,81-75-,82-75-,83-76-,84-76-,97-85-,97-89-,98-86-,98-90-,99-87-,99-91-,100-88-,100-92-,101-93-,101-95-,102-94-,102-96-
InChIKeyXGMLZBUTNDDGJD-YXRLFRNZSA-N
XLogP24.01
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.73
LogP ≤ 524.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 173327875
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 71747612
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
10-bromo-5,15-diphenyl-21,23-dihydroporphyrin;10,20-diphenyl-21,22-dihydroporphyrin
CID 173159582
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
10,20-diphenyl-21,23-dihydroporphyrin-5-carbaldehyde
CID 135415239
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730

Frequently Asked Questions

What is the IUPAC name of 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin (CID 56653500) is 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4ccc([nH]4)c(C#Cc4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[nH]8)C=C7)[nH]6)C=C5)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin?
The InChIKey is XGMLZBUTNDDGJD-YXRLFRNZSA-N. The full InChI is InChI=1S/C102H66N12/c1-61-23-27-67(28-24-61)101-93-55-49-79(112-93)73(35-37-75-81-45-51-89(108-81)97(63-15-7-3-8-16-63)85-39-31-69(103-85)59-70-32-40-86(104-70)98(64-17-9-4-10-18-64)90-52-46-82(75)109-90)77-43-44-78(107-77)74(80-50-56-94(113-80)102(96-58-57-95(101)114-96)68-29-25-62(2)26-30-68)36-38-76-83-47-53-91(110-83)99(65-19-11-5-12-20-65)87-41-33-71(105-87)60-72-34-42-88(106-72)100(66-21-13-6-14-22-66)92-54-48-84(76)111-92/h3-34,39-60,103,105,107,109,111,114H,1-2H3/b69-59-,70-59-,71-60-,72-60-,77-73-,78-74-,79-73-,80-74-,81-75-,82-75-,83-76-,84-76-,97-85-,97-89-,98-86-,98-90-,99-87-,99-91-,100-88-,100-92-,101-93-,101-95-,102-94-,102-96-.
What are the key properties of 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin?
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1459.73 g/mol, XLogP of 24.01, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 56653500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).