3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate

C158H128N14O13 — CID 177464585

IUPAC3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c(C#CCOC(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc2ccccc2c1-c1c(OCCCCCCCCCCCC)c(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc2ccccc12
InChIInChI=1S/C158H128N14O13/c1-3-5-7-9-11-13-15-17-19-43-87-183-154-111(64-47-89-185-158(176)113-96-119-149(139(97-113)171(179)180)150-120(153(119)173)98-116(170(177)178)99-140(150)172(181)182)92-107-60-39-41-67-117(107)151(154)152-118-68-42-40-61-108(118)93-112(155(152)184-88-44-20-18-16-14-12-10-8-6-4-2)70-69-100-90-137(156(174)159-114-65-45-62-109(94-114)147-133-83-79-129(165-133)143(103-52-31-23-32-53-103)125-75-71-121(161-125)141(101-48-27-21-28-49-101)122-72-76-126(162-122)144(104-54-33-24-34-55-104)130-80-84-134(147)166-130)169-138(91-100)157(175)160-115-66-46-63-110(95-115)148-135-85-81-131(167-135)145(105-56-35-25-36-57-105)127-77-73-123(163-127)142(102-50-29-22-30-51-102)124-74-78-128(164-124)146(106-58-37-26-38-59-106)132-82-86-136(148)168-132/h21-42,45-46,48-63,65-68,71-86,90-99,161,163,166,168H,3-20,43-44,87-89H2,1-2H3,(H,159,174)(H,160,175)/b141-121-,141-122-,142-123-,142-124-,143-125-,143-129-,144-126-,144-130-,145-127-,145-131-,146-128-,146-132-,147-133-,147-134-,148-135-,148-136-
InChIKeyZAHQDLSKCSPTMA-TXFZDARJSA-N
MW2430.85 g/mol
LogP38.98
Rot. Bonds42

About 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate

3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate (PubChem CID 177464585) has the molecular formula C158H128N14O13 and a molecular weight of 2430.85 g/mol. Its IUPAC name is 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate.

Molecular Properties

Compound Name3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
PubChem CID177464585
Molecular FormulaC158H128N14O13
Molecular Weight2430.85 g/mol
Exact Mass2428.98
IUPAC Name3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCCCCCCCCCCCCOc1c(C#CCOC(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc2ccccc2c1-c1c(OCCCCCCCCCCCC)c(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc2ccccc12
InChIInChI=1S/C158H128N14O13/c1-3-5-7-9-11-13-15-17-19-43-87-183-154-111(64-47-89-185-158(176)113-96-119-149(139(97-113)171(179)180)150-120(153(119)173)98-116(170(177)178)99-140(150)172(181)182)92-107-60-39-41-67-117(107)151(154)152-118-68-42-40-61-108(118)93-112(155(152)184-88-44-20-18-16-14-12-10-8-6-4-2)70-69-100-90-137(156(174)159-114-65-45-62-109(94-114)147-133-83-79-129(165-133)143(103-52-31-23-32-53-103)125-75-71-121(161-125)141(101-48-27-21-28-49-101)122-72-76-126(162-122)144(104-54-33-24-34-55-104)130-80-84-134(147)166-130)169-138(91-100)157(175)160-115-66-46-63-110(95-115)148-135-85-81-131(167-135)145(105-56-35-25-36-57-105)127-77-73-123(163-127)142(102-50-29-22-30-51-102)124-74-78-128(164-124)146(106-58-37-26-38-59-106)132-82-86-136(148)168-132/h21-42,45-46,48-63,65-68,71-86,90-99,161,163,166,168H,3-20,43-44,87-89H2,1-2H3,(H,159,174)(H,160,175)/b141-121-,141-122-,142-123-,142-124-,143-125-,143-129-,144-126-,144-130-,145-127-,145-131-,146-128-,146-132-,147-133-,147-134-,148-135-,148-136-
InChIKeyZAHQDLSKCSPTMA-TXFZDARJSA-N
XLogP38.98
TPSA377.06 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002430.85
LogP ≤ 538.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate with MolForge

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Related Compounds

2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate
CID 177472624
3-[9-(4-heptoxyphenyl)-1,10-phenanthrolin-2-yl]-N-[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]benzamide
CID 177446890
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 102151513
dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate
CID 137125413
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
CID 18848538
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline
CID 101169682

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The IUPAC name of 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate (CID 177464585) is 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate.
What is the SMILES notation for 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The canonical SMILES for 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate is CCCCCCCCCCCCOc1c(C#CCOC(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)cc2ccccc2c1-c1c(OCCCCCCCCCCCC)c(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc2ccccc12.
What is the InChIKey of 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The InChIKey is ZAHQDLSKCSPTMA-TXFZDARJSA-N. The full InChI is InChI=1S/C158H128N14O13/c1-3-5-7-9-11-13-15-17-19-43-87-183-154-111(64-47-89-185-158(176)113-96-119-149(139(97-113)171(179)180)150-120(153(119)173)98-116(170(177)178)99-140(150)172(181)182)92-107-60-39-41-67-117(107)151(154)152-118-68-42-40-61-108(118)93-112(155(152)184-88-44-20-18-16-14-12-10-8-6-4-2)70-69-100-90-137(156(174)159-114-65-45-62-109(94-114)147-133-83-79-129(165-133)143(103-52-31-23-32-53-103)125-75-71-121(161-125)141(101-48-27-21-28-49-101)122-72-76-126(162-122)144(104-54-33-24-34-55-104)130-80-84-134(147)166-130)169-138(91-100)157(175)160-115-66-46-63-110(95-115)148-135-85-81-131(167-135)145(105-56-35-25-36-57-105)127-77-73-123(163-127)142(102-50-29-22-30-51-102)124-74-78-128(164-124)146(106-58-37-26-38-59-106)132-82-86-136(148)168-132/h21-42,45-46,48-63,65-68,71-86,90-99,161,163,166,168H,3-20,43-44,87-89H2,1-2H3,(H,159,174)(H,160,175)/b141-121-,141-122-,142-123-,142-124-,143-125-,143-129-,144-126-,144-130-,145-127-,145-131-,146-128-,146-132-,147-133-,147-134-,148-135-,148-136-.
What are the key properties of 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate has a molecular weight of 2430.85 g/mol, XLogP of 38.98, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate is sourced from PubChem (CID 177464585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).