4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline

C102H63N9 — CID 102314208

IUPAC4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c5nc43)cc2)cc1
InChIInChI=1S/C102H63N9/c1-7-25-70(26-8-1)109(71-27-9-2-10-28-71)76-52-43-64(44-53-76)67-49-58-85-88(61-67)79-37-19-22-40-82(79)91-94(85)106-100-97(103-91)101-99(105-93-84-42-24-21-39-81(84)90-63-69(51-60-87(90)96(93)107-101)66-47-56-78(57-48-66)111(74-33-15-5-16-34-74)75-35-17-6-18-36-75)102-98(100)104-92-83-41-23-20-38-80(83)89-62-68(50-59-86(89)95(92)108-102)65-45-54-77(55-46-65)110(72-29-11-3-12-30-72)73-31-13-4-14-32-73/h1-63H
InChIKeyNNLLOFKZKOZALH-UHFFFAOYSA-N
MW1414.69 g/mol
LogP27.31
Rot. Bonds12

About 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline

4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline (PubChem CID 102314208) has the molecular formula C102H63N9 and a molecular weight of 1414.69 g/mol. Its IUPAC name is 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
PubChem CID102314208
Molecular FormulaC102H63N9
Molecular Weight1414.69 g/mol
Exact Mass1413.52
IUPAC Name4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c5nc43)cc2)cc1
InChIInChI=1S/C102H63N9/c1-7-25-70(26-8-1)109(71-27-9-2-10-28-71)76-52-43-64(44-53-76)67-49-58-85-88(61-67)79-37-19-22-40-82(79)91-94(85)106-100-97(103-91)101-99(105-93-84-42-24-21-39-81(84)90-63-69(51-60-87(90)96(93)107-101)66-47-56-78(57-48-66)111(74-33-15-5-16-34-74)75-35-17-6-18-36-75)102-98(100)104-92-83-41-23-20-38-80(83)89-62-68(50-59-86(89)95(92)108-102)65-45-54-77(55-46-65)110(72-29-11-3-12-30-72)73-31-13-4-14-32-73/h1-63H
InChIKeyNNLLOFKZKOZALH-UHFFFAOYSA-N
XLogP27.31
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.69
LogP ≤ 527.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-[(E)-2-[26,44-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]ethenyl]-N,N-diphenylaniline
CID 102314210
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine
CID 58895026
4-[13,26,31,44,49-pentakis[4-(N-phenylanilino)phenyl]-3,9,12,18,21,27,30,36,39,45,48,54-dodecazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11(16),12,14,18,20,22(35),23(28),24,26,29(34),30,32,36,38,40(53),41(46),42,44,47(52),48,50-heptacosaen-8-yl]-N,N-diphenylaniline
CID 101461953
N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaenyl]aniline
CID 132542294
N,N-diphenyl-4-(6-picen-2-ylnaphthalen-2-yl)aniline
CID 58511216
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
CID 163585740
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766

Frequently Asked Questions

What is the IUPAC name of 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline (CID 102314208) is 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c6nc7c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8c8ccccc8c7nc6c5nc43)cc2)cc1.
What is the InChIKey of 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline?
The InChIKey is NNLLOFKZKOZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H63N9/c1-7-25-70(26-8-1)109(71-27-9-2-10-28-71)76-52-43-64(44-53-76)67-49-58-85-88(61-67)79-37-19-22-40-82(79)91-94(85)106-100-97(103-91)101-99(105-93-84-42-24-21-39-81(84)90-63-69(51-60-87(90)96(93)107-101)66-47-56-78(57-48-66)111(74-33-15-5-16-34-74)75-35-17-6-18-36-75)102-98(100)104-92-83-41-23-20-38-80(83)89-62-68(50-59-86(89)95(92)108-102)65-45-54-77(55-46-65)110(72-29-11-3-12-30-72)73-31-13-4-14-32-73/h1-63H.
What are the key properties of 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline?
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline has a molecular weight of 1414.69 g/mol, XLogP of 27.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102314208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).