17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene

C105H55N11S3 — CID 154992182

About 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene

17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene (PubChem CID 154992182) has the molecular formula C105H55N11S3 and a molecular weight of 1566.87 g/mol. Its IUPAC name is 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene
• PubChem CID: 154992182
• Molecular Formula: C105H55N11S3
• Molecular Weight: 1566.87 g/mol
• Exact Mass: 1565.38
• IUPAC Name: 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)sc2ccccc25)c2ncc(-c3cc5c(c6cc7c8ccccc8n8c9ccc(-c%10cccc(-n%11c%12cc%13c(cc%12c%12c%14c(ccc%12%11)sc%11ccccc%11%14)c%11ncccc%11n%11c%12ccccc%12nc%13%11)c%10)cc9nc8c7cc6n5-c5ccccc5)c5c3sc3ccccc35)cc2n2ccnc42)cc1
• InChI: InChI=1S/C105H55N11S3/c1-3-20-59(21-4-1)112-81-38-40-92-97(63-26-8-14-33-89(63)117-92)94(81)74-49-68-71(53-84(74)112)103-107-43-44-111(103)88-47-58(55-108-101(68)88)66-51-87-96(99-65-28-10-16-35-91(65)119-102(66)99)73-48-67-62-25-7-12-30-78(62)115-80-37-36-57(46-77(80)110-104(115)70(67)52-85(73)113(87)60-22-5-2-6-23-60)56-19-17-24-61(45-56)114-82-39-41-93-98(64-27-9-15-34-90(64)118-93)95(82)75-50-69-72(54-86(75)114)105-109-76-29-11-13-31-79(76)116(105)83-32-18-42-106-100(69)83/h1-55H
• InChIKey: KRTFZJZTRNJHJQ-UHFFFAOYSA-N
• XLogP: 28.37
• TPSA: 92.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.87
LogP ≤ 5	28.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene?

The IUPAC name of 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene (CID 154992182) is 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene.

What is the SMILES notation for 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene?

The canonical SMILES for 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene is c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)sc2ccccc25)c2ncc(-c3cc5c(c6cc7c8ccccc8n8c9ccc(-c%10cccc(-n%11c%12cc%13c(cc%12c%12c%14c(ccc%12%11)sc%11ccccc%11%14)c%11ncccc%11n%11c%12ccccc%12nc%13%11)c%10)cc9nc8c7cc6n5-c5ccccc5)c5c3sc3ccccc35)cc2n2ccnc42)cc1.

What is the InChIKey of 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene?

The InChIKey is KRTFZJZTRNJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H55N11S3/c1-3-20-59(21-4-1)112-81-38-40-92-97(63-26-8-14-33-89(63)117-92)94(81)74-49-68-71(53-84(74)112)103-107-43-44-111(103)88-47-58(55-108-101(68)88)66-51-87-96(99-65-28-10-16-35-91(65)119-102(66)99)73-48-67-62-25-7-12-30-78(62)115-80-37-36-57(46-77(80)110-104(115)70(67)52-85(73)113(87)60-22-5-2-6-23-60)56-19-17-24-61(45-56)114-82-39-41-93-98(64-27-9-15-34-90(64)118-93)95(82)75-50-69-72(54-86(75)114)105-109-76-29-11-13-31-79(76)116(105)83-32-18-42-106-100(69)83/h1-55H.

What are the key properties of 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene?

17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene has a molecular weight of 1566.87 g/mol, XLogP of 28.37, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[17-phenyl-14-(31-phenyl-26-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19(27),20,22,24,28-tetradecaen-11-yl)-12-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23(28),24,26,30,32,34-hexadecaen-25-yl]phenyl]-12-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene is sourced from PubChem (CID 154992182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).