10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene

C158H186N12 — CID 101423709

IUPAC10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)c2nc5cc6nc7c8[nH]c(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc([nH]%10)c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10nc(c8-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)C=C%10)C=C9)c7nc6cc5nc42)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C158H186N12/c1-143(2,3)95-61-87(62-96(77-95)144(4,5)6)127-111-49-50-112(159-111)128(88-63-97(145(7,8)9)78-98(64-88)146(10,11)12)116-54-58-120(162-116)132(92-71-105(153(31,32)33)82-106(72-92)154(34,35)36)136-140-139(135(169-136)131(119-57-53-115(127)161-119)91-69-103(151(25,26)27)81-104(70-91)152(28,29)30)165-123-85-125-126(86-124(123)166-140)168-142-138-134(94-75-109(157(43,44)45)84-110(76-94)158(46,47)48)122-60-56-118(164-122)130(90-67-101(149(19,20)21)80-102(68-90)150(22,23)24)114-52-51-113(160-114)129(89-65-99(147(13,14)15)79-100(66-89)148(16,17)18)117-55-59-121(163-117)133(137(170-138)141(142)167-125)93-73-107(155(37,38)39)83-108(74-93)156(40,41)42/h49-86,159-160,169-170H,1-48H3/b127-111-,127-115-,128-112-,128-116-,129-113-,129-117-,130-114-,130-118-,131-119-,132-120-,133-121-,134-122-,135-131-,136-132-,137-133+,138-134+
InChIKeyBZQZEAQHVDLNIN-CDHUOELJSA-N
MW2253.31 g/mol
LogP43.91
Rot. Bonds8

About 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene

10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene (PubChem CID 101423709) has the molecular formula C158H186N12 and a molecular weight of 2253.31 g/mol. Its IUPAC name is 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene.

Molecular Properties

Compound Name10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
PubChem CID101423709
Molecular FormulaC158H186N12
Molecular Weight2253.31 g/mol
Exact Mass2251.49
IUPAC Name10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)c2nc5cc6nc7c8[nH]c(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc([nH]%10)c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10nc(c8-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)C=C%10)C=C9)c7nc6cc5nc42)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C158H186N12/c1-143(2,3)95-61-87(62-96(77-95)144(4,5)6)127-111-49-50-112(159-111)128(88-63-97(145(7,8)9)78-98(64-88)146(10,11)12)116-54-58-120(162-116)132(92-71-105(153(31,32)33)82-106(72-92)154(34,35)36)136-140-139(135(169-136)131(119-57-53-115(127)161-119)91-69-103(151(25,26)27)81-104(70-91)152(28,29)30)165-123-85-125-126(86-124(123)166-140)168-142-138-134(94-75-109(157(43,44)45)84-110(76-94)158(46,47)48)122-60-56-118(164-122)130(90-67-101(149(19,20)21)80-102(68-90)150(22,23)24)114-52-51-113(160-114)129(89-65-99(147(13,14)15)79-100(66-89)148(16,17)18)117-55-59-121(163-117)133(137(170-138)141(142)167-125)93-73-107(155(37,38)39)83-108(74-93)156(40,41)42/h49-86,159-160,169-170H,1-48H3/b127-111-,127-115-,128-112-,128-116-,129-113-,129-117-,130-114-,130-118-,131-119-,132-120-,133-121-,134-122-,135-131-,136-132-,137-133+,138-134+
InChIKeyBZQZEAQHVDLNIN-CDHUOELJSA-N
XLogP43.91
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002253.31
LogP ≤ 543.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene with MolForge

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Related Compounds

2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 136679708
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073

Frequently Asked Questions

What is the IUPAC name of 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene?
The IUPAC name of 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene (CID 101423709) is 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene.
What is the SMILES notation for 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene?
The canonical SMILES for 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)c2nc5cc6nc7c8[nH]c(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc([nH]%10)c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10nc(c8-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)C=C%10)C=C9)c7nc6cc5nc42)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene?
The InChIKey is BZQZEAQHVDLNIN-CDHUOELJSA-N. The full InChI is InChI=1S/C158H186N12/c1-143(2,3)95-61-87(62-96(77-95)144(4,5)6)127-111-49-50-112(159-111)128(88-63-97(145(7,8)9)78-98(64-88)146(10,11)12)116-54-58-120(162-116)132(92-71-105(153(31,32)33)82-106(72-92)154(34,35)36)136-140-139(135(169-136)131(119-57-53-115(127)161-119)91-69-103(151(25,26)27)81-104(70-91)152(28,29)30)165-123-85-125-126(86-124(123)166-140)168-142-138-134(94-75-109(157(43,44)45)84-110(76-94)158(46,47)48)122-60-56-118(164-122)130(90-67-101(149(19,20)21)80-102(68-90)150(22,23)24)114-52-51-113(160-114)129(89-65-99(147(13,14)15)79-100(66-89)148(16,17)18)117-55-59-121(163-117)133(137(170-138)141(142)167-125)93-73-107(155(37,38)39)83-108(74-93)156(40,41)42/h49-86,159-160,169-170H,1-48H3/b127-111-,127-115-,128-112-,128-116-,129-113-,129-117-,130-114-,130-118-,131-119-,132-120-,133-121-,134-122-,135-131-,136-132-,137-133+,138-134+.
What are the key properties of 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene?
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene has a molecular weight of 2253.31 g/mol, XLogP of 43.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene is sourced from PubChem (CID 101423709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).