42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene

C80H86N4O4+4 — CID 101178261

About 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene

42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene (PubChem CID 101178261) has the molecular formula C80H86N4O4+4 and a molecular weight of 1167.59 g/mol. Its IUPAC name is 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene.

Molecular Properties

• Compound Name: 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene
• PubChem CID: 101178261
• Molecular Formula: C80H86N4O4+4
• Molecular Weight: 1167.59 g/mol
• Exact Mass: 1166.66
• IUPAC Name: 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene
• SMILES: COc1c2cc3cc1C1CCC1c1cc(cc4c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cc5cc1C1CCC1c1cc(cc(c1OC)C4)CCCCC5)C2)CCCCC3
• InChI: InChI=1S/C80H86N4O4/c1-85-77-65-43-57-11-5-3-7-14-60-46-68-52-66-44-58-12-6-4-8-13-59-45-67(51-65)79(76(50-59)72-22-20-70(72)74(48-58)78(66)86-2)87-41-9-31-81-33-23-61(24-34-81)63-27-37-83(38-28-63)53-55-15-17-56(18-16-55)54-84-39-29-64(30-40-84)62-25-35-82(36-26-62)32-10-42-88-80(68)75(49-60)71-21-19-69(71)73(77)47-57/h15-18,23-30,33-40,43-50,69-72H,3-14,19-22,31-32,41-42,51-54H2,1-2H3/q+4
• InChIKey: TYCFMVFINKHMSX-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 52.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.59
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene?

The IUPAC name of 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene (CID 101178261) is 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene.

What is the SMILES notation for 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene?

The canonical SMILES for 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene is COc1c2cc3cc1C1CCC1c1cc(cc4c1OCCC[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)CCCOc1c(cc5cc1C1CCC1c1cc(cc(c1OC)C4)CCCCC5)C2)CCCCC3.

What is the InChIKey of 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene?

The InChIKey is TYCFMVFINKHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H86N4O4/c1-85-77-65-43-57-11-5-3-7-14-60-46-68-52-66-44-58-12-6-4-8-13-59-45-67(51-65)79(76(50-59)72-22-20-70(72)74(48-58)78(66)86-2)87-41-9-31-81-33-23-61(24-34-81)63-27-37-83(38-28-63)53-55-15-17-56(18-16-55)54-84-39-29-64(30-40-84)62-25-35-82(36-26-62)32-10-42-88-80(68)75(49-60)71-21-19-69(71)73(77)47-57/h15-18,23-30,33-40,43-50,69-72H,3-14,19-22,31-32,41-42,51-54H2,1-2H3/q+4.

What are the key properties of 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene?

42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene has a molecular weight of 1167.59 g/mol, XLogP of 14.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 42,71-dimethoxy-5,34-dioxa-9,16,23,30-tetrazoniapentadecacyclo[55.8.5.29,12.213,16.218,21.223,26.227,30.13,43.136,51.141,45.155,59.04,64.035,53.037,40.060,63]tetraoctaconta-1,3,9(84),10,12(83),13(82),14,16(81),18(80),19,21(79),23,25,27,29,35(53),36(72),41(73),42,44,51,55(71),56,58,64,75,77-heptacosaene is sourced from PubChem (CID 101178261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).