3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene

C96H50O2 — CID 163417610

About 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene

3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene (PubChem CID 163417610) has the molecular formula C96H50O2 and a molecular weight of 1235.45 g/mol. Its IUPAC name is 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene.

Molecular Properties

• Compound Name: 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene
• PubChem CID: 163417610
• Molecular Formula: C96H50O2
• Molecular Weight: 1235.45 g/mol
• Exact Mass: 1234.38
• IUPAC Name: 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene
• SMILES: c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccc(-c6ccc(-c7c8cc9c%10ccccc%10c%10cccc(c8c(-c8ccccc8)c8c%11cc%12c%13ccccc%13oc%12c%12cccc(c78)c%12%11)c%109)cc6)cc3)c3c6cccc7c8oc9ccccc9c8cc(c23)c76)c54)cc1
• InChI: InChI=1S/C96H50O2/c1-3-19-53(20-4-1)81-75-47-71-59-25-9-7-23-57(59)64-30-16-32-66(86(64)71)90(75)84(92-68-34-18-36-70-88(68)77(93(81)92)49-73-61-27-11-13-37-79(61)98-96(70)73)56-45-41-52(42-46-56)51-39-43-55(44-40-51)82-76-48-72-60-26-10-8-24-58(60)63-29-15-31-65(85(63)72)89(76)83(54-21-5-2-6-22-54)94-78-50-74-62-28-12-14-38-80(62)97-95(74)69-35-17-33-67(87(69)78)91(82)94/h1-50H
• InChIKey: AFUHPRABBNBYIM-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.45
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene?

The IUPAC name of 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene (CID 163417610) is 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene.

What is the SMILES notation for 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene?

The canonical SMILES for 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene is c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccc(-c6ccc(-c7c8cc9c%10ccccc%10c%10cccc(c8c(-c8ccccc8)c8c%11cc%12c%13ccccc%13oc%12c%12cccc(c78)c%12%11)c%109)cc6)cc3)c3c6cccc7c8oc9ccccc9c8cc(c23)c76)c54)cc1.

What is the InChIKey of 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene?

The InChIKey is AFUHPRABBNBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H50O2/c1-3-19-53(20-4-1)81-75-47-71-59-25-9-7-23-57(59)64-30-16-32-66(86(64)71)90(75)84(92-68-34-18-36-70-88(68)77(93(81)92)49-73-61-27-11-13-37-79(61)98-96(70)73)56-45-41-52(42-46-56)51-39-43-55(44-40-51)82-76-48-72-60-26-10-8-24-58(60)63-29-15-31-65(85(63)72)89(76)83(54-21-5-2-6-22-54)94-78-50-74-62-28-12-14-38-80(62)97-95(74)69-35-17-33-67(87(69)78)91(82)94/h1-50H.

What are the key properties of 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene?

3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene has a molecular weight of 1235.45 g/mol, XLogP of 27.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-19-[4-[4-(19-phenyl-30-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.024,29.032,36.016,37]heptatriaconta-1(36),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),24,26,28,32,34-octadecaen-3-yl)phenyl]phenyl]-27-oxadecacyclo[19.14.1.15,9.02,20.04,18.010,15.025,36.026,34.028,33.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21(36),22,24,26(34),28,30,32-octadecaene is sourced from PubChem (CID 163417610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).