5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin

C175H185N9 — CID 102168842

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(C#Cc6ccc7ccc8c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc%10ccc(C#Cc%11ccc(-c%12c%13nc(c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14ccc([nH]%14)c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14nc(c(-c%15cc(C(C)(C)C)cc(C(C)(C)C)c%15)c%15ccc%12[nH]%15)C=C%14)C=C%13)cc%11)cc%10c9nc8c7c6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C175H185N9/c1-162(2,3)117-81-110(82-118(95-117)163(4,5)6)151-131-61-59-106-53-51-104(45-43-102-47-55-108(56-48-102)152-135-63-67-139(176-135)154(111-83-119(164(7,8)9)96-120(84-111)165(10,11)12)143-71-75-147(180-143)158(115-91-127(172(31,32)33)100-128(92-115)173(34,35)36)148-76-72-144(181-148)155(140-68-64-136(152)177-140)112-85-121(166(13,14)15)97-122(86-112)167(16,17)18)79-133(106)160(131)184-161-132(151)62-60-107-54-52-105(80-134(107)161)46-44-103-49-57-109(58-50-103)153-137-65-69-141(178-137)156(113-87-123(168(19,20)21)98-124(88-113)169(22,23)24)145-73-77-149(182-145)159(116-93-129(174(37,38)39)101-130(94-116)175(40,41)42)150-78-74-146(183-150)157(142-70-66-138(153)179-142)114-89-125(170(25,26)27)99-126(90-114)171(28,29)30/h47-101,176,178,181,183H,1-42H3/b152-135-,152-136-,153-137-,153-138-,154-139-,154-143-,155-140-,155-144-,156-141-,156-145-,157-142-,157-146-,158-147-,158-148-,159-149-,159-150-
InChIKeyUOXQMXQCAIFELD-DHBDZOMNSA-N
MW2414.47 g/mol
LogP47.60
Rot. Bonds9

About 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin (PubChem CID 102168842) has the molecular formula C175H185N9 and a molecular weight of 2414.47 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin
PubChem CID102168842
Molecular FormulaC175H185N9
Molecular Weight2414.47 g/mol
Exact Mass2412.48
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(C#Cc6ccc7ccc8c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc%10ccc(C#Cc%11ccc(-c%12c%13nc(c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14ccc([nH]%14)c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14nc(c(-c%15cc(C(C)(C)C)cc(C(C)(C)C)c%15)c%15ccc%12[nH]%15)C=C%14)C=C%13)cc%11)cc%10c9nc8c7c6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C175H185N9/c1-162(2,3)117-81-110(82-118(95-117)163(4,5)6)151-131-61-59-106-53-51-104(45-43-102-47-55-108(56-48-102)152-135-63-67-139(176-135)154(111-83-119(164(7,8)9)96-120(84-111)165(10,11)12)143-71-75-147(180-143)158(115-91-127(172(31,32)33)100-128(92-115)173(34,35)36)148-76-72-144(181-148)155(140-68-64-136(152)177-140)112-85-121(166(13,14)15)97-122(86-112)167(16,17)18)79-133(106)160(131)184-161-132(151)62-60-107-54-52-105(80-134(107)161)46-44-103-49-57-109(58-50-103)153-137-65-69-141(178-137)156(113-87-123(168(19,20)21)98-124(88-113)169(22,23)24)145-73-77-149(182-145)159(116-93-129(174(37,38)39)101-130(94-116)175(40,41)42)150-78-74-146(183-150)157(142-70-66-138(153)179-142)114-89-125(170(25,26)27)99-126(90-114)171(28,29)30/h47-101,176,178,181,183H,1-42H3/b152-135-,152-136-,153-137-,153-138-,154-139-,154-143-,155-140-,155-144-,156-141-,156-145-,157-142-,157-146-,158-147-,158-148-,159-149-,159-150-
InChIKeyUOXQMXQCAIFELD-DHBDZOMNSA-N
XLogP47.60
TPSA127.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002414.47
LogP ≤ 547.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
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
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin (CID 102168842) is 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(C#Cc6ccc7ccc8c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc%10ccc(C#Cc%11ccc(-c%12c%13nc(c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14ccc([nH]%14)c(-c%14cc(C(C)(C)C)cc(C(C)(C)C)c%14)c%14nc(c(-c%15cc(C(C)(C)C)cc(C(C)(C)C)c%15)c%15ccc%12[nH]%15)C=C%14)C=C%13)cc%11)cc%10c9nc8c7c6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin?
The InChIKey is UOXQMXQCAIFELD-DHBDZOMNSA-N. The full InChI is InChI=1S/C175H185N9/c1-162(2,3)117-81-110(82-118(95-117)163(4,5)6)151-131-61-59-106-53-51-104(45-43-102-47-55-108(56-48-102)152-135-63-67-139(176-135)154(111-83-119(164(7,8)9)96-120(84-111)165(10,11)12)143-71-75-147(180-143)158(115-91-127(172(31,32)33)100-128(92-115)173(34,35)36)148-76-72-144(181-148)155(140-68-64-136(152)177-140)112-85-121(166(13,14)15)97-122(86-112)167(16,17)18)79-133(106)160(131)184-161-132(151)62-60-107-54-52-105(80-134(107)161)46-44-103-49-57-109(58-50-103)153-137-65-69-141(178-137)156(113-87-123(168(19,20)21)98-124(88-113)169(22,23)24)145-73-77-149(182-145)159(116-93-129(174(37,38)39)101-130(94-116)175(40,41)42)150-78-74-146(183-150)157(142-70-66-138(153)179-142)114-89-125(170(25,26)27)99-126(90-114)171(28,29)30/h47-101,176,178,181,183H,1-42H3/b152-135-,152-136-,153-137-,153-138-,154-139-,154-143-,155-140-,155-144-,156-141-,156-145-,157-142-,157-146-,158-147-,158-148-,159-149-,159-150-.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 2414.47 g/mol, XLogP of 47.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 102168842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).