4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline

C183H153N13 — CID 102500799

IUPAC4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N(c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C183H153N13/c1-100-82-109(10)163(110(11)83-100)175-145-64-58-139(184-145)172(140-59-65-146(185-140)176(164-111(12)84-101(2)85-112(164)13)152-71-77-158(191-152)181(157-76-70-151(175)190-157)169-121(22)94-106(7)95-122(169)23)133-46-34-127(35-47-133)28-31-130-40-52-136(53-41-130)196(137-54-42-131(43-55-137)32-29-128-36-48-134(49-37-128)173-141-60-66-147(186-141)177(165-113(14)86-102(3)87-114(165)15)153-72-78-159(192-153)182(170-123(24)96-107(8)97-124(170)25)160-79-73-154(193-160)178(148-67-61-142(173)187-148)166-115(16)88-103(4)89-116(166)17)138-56-44-132(45-57-138)33-30-129-38-50-135(51-39-129)174-143-62-68-149(188-143)179(167-117(18)90-104(5)91-118(167)19)155-74-80-161(194-155)183(171-125(26)98-108(9)99-126(171)27)162-81-75-156(195-162)180(150-69-63-144(174)189-150)168-119(20)92-105(6)93-120(168)21/h34-99,184,186,188,191,193,195H,1-27H3/b172-139-,172-140-,173-141-,173-142-,174-143-,174-144-,175-145+,175-151+,176-146+,176-152+,177-147+,177-153+,178-148+,178-154+,179-149+,179-155+,180-150+,180-156+,181-157+,181-158+,182-159+,182-160+,183-161+,183-162+
InChIKeyPGMOBLDXLNIDMX-CNQGOAHTSA-N
MW2534.33 g/mol
LogP46.59
Rot. Bonds15

About 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline

4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline (PubChem CID 102500799) has the molecular formula C183H153N13 and a molecular weight of 2534.33 g/mol. Its IUPAC name is 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
PubChem CID102500799
Molecular FormulaC183H153N13
Molecular Weight2534.33 g/mol
Exact Mass2532.24
IUPAC Name4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N(c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C183H153N13/c1-100-82-109(10)163(110(11)83-100)175-145-64-58-139(184-145)172(140-59-65-146(185-140)176(164-111(12)84-101(2)85-112(164)13)152-71-77-158(191-152)181(157-76-70-151(175)190-157)169-121(22)94-106(7)95-122(169)23)133-46-34-127(35-47-133)28-31-130-40-52-136(53-41-130)196(137-54-42-131(43-55-137)32-29-128-36-48-134(49-37-128)173-141-60-66-147(186-141)177(165-113(14)86-102(3)87-114(165)15)153-72-78-159(192-153)182(170-123(24)96-107(8)97-124(170)25)160-79-73-154(193-160)178(148-67-61-142(173)187-148)166-115(16)88-103(4)89-116(166)17)138-56-44-132(45-57-138)33-30-129-38-50-135(51-39-129)174-143-62-68-149(188-143)179(167-117(18)90-104(5)91-118(167)19)155-74-80-161(194-155)183(171-125(26)98-108(9)99-126(171)27)162-81-75-156(195-162)180(150-69-63-144(174)189-150)168-119(20)92-105(6)93-120(168)21/h34-99,184,186,188,191,193,195H,1-27H3/b172-139-,172-140-,173-141-,173-142-,174-143-,174-144-,175-145+,175-151+,176-146+,176-152+,177-147+,177-153+,178-148+,178-154+,179-149+,179-155+,180-150+,180-156+,181-157+,181-158+,182-159+,182-160+,183-161+,183-162+
InChIKeyPGMOBLDXLNIDMX-CNQGOAHTSA-N
XLogP46.59
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002534.33
LogP ≤ 546.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline with MolForge

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Related Compounds

5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
trimethyl-[2-[4-[10-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-15-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 135480486
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline
CID 101412411
2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 135427055
5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 122381820
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 22834982
dizinc;5-[4-[2-[4-[10-[4-[4-(4-methylphenyl)phenyl]phenyl]-15-[4-[2-[4-[15-(4-methylsulfanylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 58632338

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline?
The IUPAC name of 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline (CID 102500799) is 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline.
What is the SMILES notation for 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline?
The canonical SMILES for 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N(c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)c7ccc(C#Cc8ccc(-c9c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc([nH]%11)c(-c%11c(C)cc(C)cc%11C)c%11nc(c(-c%12c(C)cc(C)cc%12C)c%12ccc9[nH]%12)C=C%11)C=C%10)cc8)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline?
The InChIKey is PGMOBLDXLNIDMX-CNQGOAHTSA-N. The full InChI is InChI=1S/C183H153N13/c1-100-82-109(10)163(110(11)83-100)175-145-64-58-139(184-145)172(140-59-65-146(185-140)176(164-111(12)84-101(2)85-112(164)13)152-71-77-158(191-152)181(157-76-70-151(175)190-157)169-121(22)94-106(7)95-122(169)23)133-46-34-127(35-47-133)28-31-130-40-52-136(53-41-130)196(137-54-42-131(43-55-137)32-29-128-36-48-134(49-37-128)173-141-60-66-147(186-141)177(165-113(14)86-102(3)87-114(165)15)153-72-78-159(192-153)182(170-123(24)96-107(8)97-124(170)25)160-79-73-154(193-160)178(148-67-61-142(173)187-148)166-115(16)88-103(4)89-116(166)17)138-56-44-132(45-57-138)33-30-129-38-50-135(51-39-129)174-143-62-68-149(188-143)179(167-117(18)90-104(5)91-118(167)19)155-74-80-161(194-155)183(171-125(26)98-108(9)99-126(171)27)162-81-75-156(195-162)180(150-69-63-144(174)189-150)168-119(20)92-105(6)93-120(168)21/h34-99,184,186,188,191,193,195H,1-27H3/b172-139-,172-140-,173-141-,173-142-,174-143-,174-144-,175-145+,175-151+,176-146+,176-152+,177-147+,177-153+,178-148+,178-154+,179-149+,179-155+,180-150+,180-156+,181-157+,181-158+,182-159+,182-160+,183-161+,183-162+.
What are the key properties of 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline?
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline has a molecular weight of 2534.33 g/mol, XLogP of 46.59, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline is sourced from PubChem (CID 102500799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).