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

C108H69N9 — CID 102314210

About 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

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 (PubChem CID 102314210) has the molecular formula C108H69N9 and a molecular weight of 1492.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102314210
• Molecular Formula: C108H69N9
• Molecular Weight: 1492.80 g/mol
• Exact Mass: 1491.57
• IUPAC Name: 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
• SMILES: C(=C/c1ccc2c(c1)c1ccccc1c1nc3c4nc5c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6c6ccccc6c5nc4c4nc5c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6c6ccccc6c5nc4c3nc21)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C108H69N9/c1-7-25-76(26-8-1)115(77-27-9-2-10-28-77)82-58-49-70(50-59-82)43-46-73-55-64-91-94(67-73)85-37-19-22-40-88(85)97-100(91)112-106-103(109-97)107-105(111-99-90-42-24-21-39-87(90)96-69-75(57-66-93(96)102(99)113-107)48-45-72-53-62-84(63-54-72)117(80-33-15-5-16-34-80)81-35-17-6-18-36-81)108-104(106)110-98-89-41-23-20-38-86(89)95-68-74(56-65-92(95)101(98)114-108)47-44-71-51-60-83(61-52-71)116(78-29-11-3-12-30-78)79-31-13-4-14-32-79/h1-69H/b46-43+,47-44+,48-45+
• InChIKey: NNALETFXZHXEKB-IAXGRCEVSA-N
• XLogP: 28.82
• TPSA: 87.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1492.80
LogP ≤ 5	28.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C(=C/c1ccc2c(c1)c1ccccc1c1nc3c4nc5c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6c6ccccc6c5nc4c4nc5c6ccc(/C=C/c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6c6ccccc6c5nc4c3nc21)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 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?

The InChIKey is NNALETFXZHXEKB-IAXGRCEVSA-N. The full InChI is InChI=1S/C108H69N9/c1-7-25-76(26-8-1)115(77-27-9-2-10-28-77)82-58-49-70(50-59-82)43-46-73-55-64-91-94(67-73)85-37-19-22-40-88(85)97-100(91)112-106-103(109-97)107-105(111-99-90-42-24-21-39-87(90)96-69-75(57-66-93(96)102(99)113-107)48-45-72-53-62-84(63-54-72)117(80-33-15-5-16-34-80)81-35-17-6-18-36-81)108-104(106)110-98-89-41-23-20-38-86(89)95-68-74(56-65-92(95)101(98)114-108)47-44-71-51-60-83(61-52-71)116(78-29-11-3-12-30-78)79-31-13-4-14-32-79/h1-69H/b46-43+,47-44+,48-45+.

What are the key properties of 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?

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 has a molecular weight of 1492.80 g/mol, XLogP of 28.82, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102314210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).