N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline

C127H87Br2N13 — CID 91471988

IUPACN,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)cc1
InChIInChI=1S/C127H87Br2N13/c1-78-54-60-89(61-55-78)142(90-62-56-87(57-63-90)112-104-70-92(79-34-10-2-11-35-79)120(134-104)114(100-50-26-30-66-130-100)124-96(83-42-18-6-19-43-83)74-108(138-124)118(128)109-75-97(84-44-20-7-21-45-84)125(139-109)115(101-51-27-31-67-131-101)121-93(71-105(112)135-121)80-36-12-3-13-37-80)91-64-58-88(59-65-91)113-106-72-94(81-38-14-4-15-39-81)122(136-106)116(102-52-28-32-68-132-102)126-98(85-46-22-8-23-47-85)76-110(140-126)119(129)111-77-99(86-48-24-9-25-49-86)127(141-111)117(103-53-29-33-69-133-103)123-95(73-107(113)137-123)82-40-16-5-17-41-82/h2-77,134-141H,1H3
InChIKeyJJMBXBSXFVXYKP-UHFFFAOYSA-N
MW1954.99 g/mol
LogP24.22
Rot. Bonds17

About N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline

N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline (PubChem CID 91471988) has the molecular formula C127H87Br2N13 and a molecular weight of 1954.99 g/mol. Its IUPAC name is N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline.

Molecular Properties

Compound NameN,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline
PubChem CID91471988
Molecular FormulaC127H87Br2N13
Molecular Weight1954.99 g/mol
Exact Mass1951.56
IUPAC NameN,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)cc1
InChIInChI=1S/C127H87Br2N13/c1-78-54-60-89(61-55-78)142(90-62-56-87(57-63-90)112-104-70-92(79-34-10-2-11-35-79)120(134-104)114(100-50-26-30-66-130-100)124-96(83-42-18-6-19-43-83)74-108(138-124)118(128)109-75-97(84-44-20-7-21-45-84)125(139-109)115(101-51-27-31-67-131-101)121-93(71-105(112)135-121)80-36-12-3-13-37-80)91-64-58-88(59-65-91)113-106-72-94(81-38-14-4-15-39-81)122(136-106)116(102-52-28-32-68-132-102)126-98(85-46-22-8-23-47-85)76-110(140-126)119(129)111-77-99(86-48-24-9-25-49-86)127(141-111)117(103-53-29-33-69-133-103)123-95(73-107(113)137-123)82-40-16-5-17-41-82/h2-77,134-141H,1H3
InChIKeyJJMBXBSXFVXYKP-UHFFFAOYSA-N
XLogP24.22
TPSA181.12 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.99
LogP ≤ 524.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Analyze N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline with MolForge

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
5,10,15,20-(tetra-N-methyl-4-pyridyl)porphyrin tetraiodide
CID 135537069
5-(1-Hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155526145
5-(1-Dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155534134
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-tetradecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155548896
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155566851
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin;tetrachloride
CID 15374479

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline?
The IUPAC name of N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline (CID 91471988) is N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline.
What is the SMILES notation for N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline?
The canonical SMILES for N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline is Cc1ccc(N(c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)c2ccc(C3=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c(cc4-c4ccccc4)C(Br)=c4cc(-c5ccccc5)c([nH]4)=C(c4ccccn4)c4[nH]c3cc4-c3ccccc3)cc2)cc1.
What is the InChIKey of N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline?
The InChIKey is JJMBXBSXFVXYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H87Br2N13/c1-78-54-60-89(61-55-78)142(90-62-56-87(57-63-90)112-104-70-92(79-34-10-2-11-35-79)120(134-104)114(100-50-26-30-66-130-100)124-96(83-42-18-6-19-43-83)74-108(138-124)118(128)109-75-97(84-44-20-7-21-45-84)125(139-109)115(101-51-27-31-67-131-101)121-93(71-105(112)135-121)80-36-12-3-13-37-80)91-64-58-88(59-65-91)113-106-72-94(81-38-14-4-15-39-81)122(136-106)116(102-52-28-32-68-132-102)126-98(85-46-22-8-23-47-85)76-110(140-126)119(129)111-77-99(86-48-24-9-25-49-86)127(141-111)117(103-53-29-33-69-133-103)123-95(73-107(113)137-123)82-40-16-5-17-41-82/h2-77,134-141H,1H3.
What are the key properties of N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline?
N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline has a molecular weight of 1954.99 g/mol, XLogP of 24.22, 17 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]-4-methylaniline is sourced from PubChem (CID 91471988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).