N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline

C127H87Br2N13 — CID 89094093

IUPACN,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)cc2)c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)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/h2-20,22-24,26-44,46-48,50-77,135,137-138,140H,21,25,45,49H2,1H3/b112-104-,112-105-,113-106-,113-107-,118-108+,118-109+,119-110+,119-111+,120-114-,121-115-,122-116-,123-117-,124-114-,125-115-,126-116-,127-117-
InChIKeyWUGJVLAXRXNUNQ-QMEWUIOPSA-N
MW1954.99 g/mol
LogP33.31
Rot. Bonds17

About N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline

N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline (PubChem CID 89094093) has the molecular formula C127H87Br2N13 and a molecular weight of 1954.99 g/mol. Its IUPAC name is N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline.

Molecular Properties

Compound NameN,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline
PubChem CID89094093
Molecular FormulaC127H87Br2N13
Molecular Weight1954.99 g/mol
Exact Mass1951.56
IUPAC NameN,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)cc2)c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)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/h2-20,22-24,26-44,46-48,50-77,135,137-138,140H,21,25,45,49H2,1H3/b112-104-,112-105-,113-106-,113-107-,118-108+,118-109+,119-110+,119-111+,120-114-,121-115-,122-116-,123-117-,124-114-,125-115-,126-116-,127-117-
InChIKeyWUGJVLAXRXNUNQ-QMEWUIOPSA-N
XLogP33.31
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001954.99
LogP ≤ 533.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline?
The IUPAC name of N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline (CID 89094093) is N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline.
What is the SMILES notation for N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline?
The canonical SMILES for N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline is Cc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)cc2)c2ccc(-c3c4nc(c(-c5ccccn5)c5[nH]c(cc5-c5ccccc5)c(Br)c5nc(c(-c6ccccn6)c6[nH]c3cc6-c3ccccc3)C(C3=CC=CCC3)=C5)C(c3ccccc3)=C4)cc2)cc1.
What is the InChIKey of N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline?
The InChIKey is WUGJVLAXRXNUNQ-QMEWUIOPSA-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/h2-20,22-24,26-44,46-48,50-77,135,137-138,140H,21,25,45,49H2,1H3/b112-104-,112-105-,113-106-,113-107-,118-108+,118-109+,119-110+,119-111+,120-114-,121-115-,122-116-,123-117-,124-114-,125-115-,126-116-,127-117-.
What are the key properties of N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline?
N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline has a molecular weight of 1954.99 g/mol, XLogP of 33.31, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline is sourced from PubChem (CID 89094093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).