17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C145H96N4O4 — CID 153299358

IUPAC17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1
InChIInChI=1S/C145H96N4O4/c1-5-9-73-150-121-65-41-101-77-117(45-37-105(101)81-121)142(129-33-21-69-146-137(129)125-85-93-25-13-17-29-97(93)89-133(125)142)113-57-49-109(50-58-113)141(110-51-59-114(60-52-110)143(118-46-38-106-82-122(151-74-10-6-2)66-42-102(106)78-118)130-34-22-70-147-138(130)126-86-94-26-14-18-30-98(94)90-134(126)143,111-53-61-115(62-54-111)144(119-47-39-107-83-123(152-75-11-7-3)67-43-103(107)79-119)131-35-23-71-148-139(131)127-87-95-27-15-19-31-99(95)91-135(127)144)112-55-63-116(64-56-112)145(120-48-40-108-84-124(153-76-12-8-4)68-44-104(108)80-120)132-36-24-72-149-140(132)128-88-96-28-16-20-32-100(96)92-136(128)145/h13-72,77-92H,73-76H2,1-4H3
InChIKeyBYIGIFCXTTUYKI-UHFFFAOYSA-N
MW1958.39 g/mol
LogP31.94
Rot. Bonds20

About 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 153299358) has the molecular formula C145H96N4O4 and a molecular weight of 1958.39 g/mol. Its IUPAC name is 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
PubChem CID153299358
Molecular FormulaC145H96N4O4
Molecular Weight1958.39 g/mol
Exact Mass1956.74
IUPAC Name17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1
InChIInChI=1S/C145H96N4O4/c1-5-9-73-150-121-65-41-101-77-117(45-37-105(101)81-121)142(129-33-21-69-146-137(129)125-85-93-25-13-17-29-97(93)89-133(125)142)113-57-49-109(50-58-113)141(110-51-59-114(60-52-110)143(118-46-38-106-82-122(151-74-10-6-2)66-42-102(106)78-118)130-34-22-70-147-138(130)126-86-94-26-14-18-30-98(94)90-134(126)143,111-53-61-115(62-54-111)144(119-47-39-107-83-123(152-75-11-7-3)67-43-103(107)79-119)131-35-23-71-148-139(131)127-87-95-27-15-19-31-99(95)91-135(127)144)112-55-63-116(64-56-112)145(120-48-40-108-84-124(153-76-12-8-4)68-44-104(108)80-120)132-36-24-72-149-140(132)128-88-96-28-16-20-32-100(96)92-136(128)145/h13-72,77-92H,73-76H2,1-4H3
InChIKeyBYIGIFCXTTUYKI-UHFFFAOYSA-N
XLogP31.94
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001958.39
LogP ≤ 531.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
CID 89018954
CID 89018954
2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
CID 158789276
CID 158789276
8,13-Bis(3-fluorophenyl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8,13-bis(6-methoxynaphthalen-2-yl)-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracene;8-(3-methylphenyl)-5-naphthalen-2-yl-6,10-diphenyl-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracene;2-[5-naphthalen-2-yl-6,10-diphenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
CID 159260804
CID 160539709
CID 160539709
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
8,13-Bis(6-methoxynaphthalen-2-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene;8-(3-methylphenyl)-5-naphthalen-2-yl-6,11-diphenyl-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracene;2-[5-naphthalen-2-yl-6,11-diphenyl-8-(6-pyridin-4-yl-2-pyridinyl)benzo[a]tetracen-13-yl]-6-pyridin-4-ylpyridine
CID 160782634
CID 172936741
CID 172936741
CID 172955492
CID 172955492
CID 172985383
CID 172985383
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 91224895

Frequently Asked Questions

What is the IUPAC name of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The IUPAC name of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 153299358) is 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1.
What is the InChIKey of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
The InChIKey is BYIGIFCXTTUYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C145H96N4O4/c1-5-9-73-150-121-65-41-101-77-117(45-37-105(101)81-121)142(129-33-21-69-146-137(129)125-85-93-25-13-17-29-97(93)89-133(125)142)113-57-49-109(50-58-113)141(110-51-59-114(60-52-110)143(118-46-38-106-82-122(151-74-10-6-2)66-42-102(106)78-118)130-34-22-70-147-138(130)126-86-94-26-14-18-30-98(94)90-134(126)143,111-53-61-115(62-54-111)144(119-47-39-107-83-123(152-75-11-7-3)67-43-103(107)79-119)131-35-23-71-148-139(131)127-87-95-27-15-19-31-99(95)91-135(127)144)112-55-63-116(64-56-112)145(120-48-40-108-84-124(153-76-12-8-4)68-44-104(108)80-120)132-36-24-72-149-140(132)128-88-96-28-16-20-32-100(96)92-136(128)145/h13-72,77-92H,73-76H2,1-4H3.
What are the key properties of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?
17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 1958.39 g/mol, XLogP of 31.94, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 153299358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).