35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene

C82H78N6O14 — CID 102178883

About 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene

35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene (PubChem CID 102178883) has the molecular formula C82H78N6O14 and a molecular weight of 1371.55 g/mol. Its IUPAC name is 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene.

Molecular Properties

• Compound Name: 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene
• PubChem CID: 102178883
• Molecular Formula: C82H78N6O14
• Molecular Weight: 1371.55 g/mol
• Exact Mass: 1370.56
• IUPAC Name: 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene
• SMILES: c1ccc(COc2ccc(-c3nc4c5nc3-c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(cc3)-c3nc5c5nc3-c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(cc3)-c3nc5c4nc3-c3ccc(OCc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C82H78N6O14/c1-3-7-57(8-4-1)55-101-69-31-19-63(20-32-69)75-73-61-15-27-67(28-16-61)99-53-49-95-45-41-91-37-35-89-39-43-93-47-51-97-65-23-11-59(12-24-65)71-72-60-13-25-66(26-14-60)98-52-48-94-44-40-90-36-38-92-42-46-96-50-54-100-68-29-17-62(18-30-68)74-76(64-21-33-70(34-22-64)102-56-58-9-5-2-6-10-58)88-82-80(86-74)78(84-72)77(83-71)79(85-73)81(82)87-75/h1-34H,35-56H2
• InChIKey: TYDVDLAXKSXGIB-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 206.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.55
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene?

The IUPAC name of 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene (CID 102178883) is 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene.

What is the SMILES notation for 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene?

The canonical SMILES for 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene is c1ccc(COc2ccc(-c3nc4c5nc3-c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(cc3)-c3nc5c5nc3-c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(cc3)-c3nc5c4nc3-c3ccc(OCc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene?

The InChIKey is TYDVDLAXKSXGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78N6O14/c1-3-7-57(8-4-1)55-101-69-31-19-63(20-32-69)75-73-61-15-27-67(28-16-61)99-53-49-95-45-41-91-37-35-89-39-43-93-47-51-97-65-23-11-59(12-24-65)71-72-60-13-25-66(26-14-60)98-52-48-94-44-40-90-36-38-92-42-46-96-50-54-100-68-29-17-62(18-30-68)74-76(64-21-33-70(34-22-64)102-56-58-9-5-2-6-10-58)88-82-80(86-74)78(84-72)77(83-71)79(85-73)81(82)87-75/h1-34H,35-56H2.

What are the key properties of 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene?

35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene has a molecular weight of 1371.55 g/mol, XLogP of 14.35, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene is sourced from PubChem (CID 102178883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).