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

C150H96N18 — CID 101461953

About 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

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 (PubChem CID 101461953) has the molecular formula C150H96N18 and a molecular weight of 2150.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101461953
• Molecular Formula: C150H96N18
• Molecular Weight: 2150.54 g/mol
• Exact Mass: 2148.81
• IUPAC Name: 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
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(n3)c3nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3c3nc5c(nc43)c3nc4c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)nc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c4nc3c3nc4c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)nc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c4nc53)cc2)cc1
• InChI: InChI=1S/C150H96N18/c1-13-37-103(38-14-1)163(104-39-15-2-16-40-104)115-73-61-97(62-74-115)127-91-85-121-133(151-127)134-122(86-92-128(152-134)98-63-75-116(76-64-98)164(105-41-17-3-18-42-105)106-43-19-4-20-44-106)140-139(121)157-145-146(158-140)148-150(162-144-126-90-96-132(102-71-83-120(84-72-102)168(113-57-33-11-34-58-113)114-59-35-12-36-60-114)156-138(126)137-125(143(144)160-148)89-95-131(155-137)101-69-81-119(82-70-101)167(111-53-29-9-30-54-111)112-55-31-10-32-56-112)149-147(145)159-141-123-87-93-129(99-65-77-117(78-66-99)165(107-45-21-5-22-46-107)108-47-23-6-24-48-108)153-135(123)136-124(142(141)161-149)88-94-130(154-136)100-67-79-118(80-68-100)166(109-49-25-7-26-50-109)110-51-27-8-28-52-110/h1-96H
• InChIKey: SNJMYCFZPXEMNH-UHFFFAOYSA-N
• XLogP: 39.09
• TPSA: 174.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.54
LogP ≤ 5	39.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(n3)c3nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3c3nc5c(nc43)c3nc4c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)nc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c4nc3c3nc4c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)nc6c6nc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c4nc53)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is SNJMYCFZPXEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H96N18/c1-13-37-103(38-14-1)163(104-39-15-2-16-40-104)115-73-61-97(62-74-115)127-91-85-121-133(151-127)134-122(86-92-128(152-134)98-63-75-116(76-64-98)164(105-41-17-3-18-42-105)106-43-19-4-20-44-106)140-139(121)157-145-146(158-140)148-150(162-144-126-90-96-132(102-71-83-120(84-72-102)168(113-57-33-11-34-58-113)114-59-35-12-36-60-114)156-138(126)137-125(143(144)160-148)89-95-131(155-137)101-69-81-119(82-70-101)167(111-53-29-9-30-54-111)112-55-31-10-32-56-112)149-147(145)159-141-123-87-93-129(99-65-77-117(78-66-99)165(107-45-21-5-22-46-107)108-47-23-6-24-48-108)153-135(123)136-124(142(141)161-149)88-94-130(154-136)100-67-79-118(80-68-100)166(109-49-25-7-26-50-109)110-51-27-8-28-52-110/h1-96H.

What are the key properties of 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?

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 has a molecular weight of 2150.54 g/mol, XLogP of 39.09, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101461953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).