41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene

C88H82N6O4 — CID 101084427

About 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene

41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene (PubChem CID 101084427) has the molecular formula C88H82N6O4 and a molecular weight of 1287.66 g/mol. Its IUPAC name is 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene.

Molecular Properties

• Compound Name: 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene
• PubChem CID: 101084427
• Molecular Formula: C88H82N6O4
• Molecular Weight: 1287.66 g/mol
• Exact Mass: 1286.64
• IUPAC Name: 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene
• SMILES: CC(C)(C)c1cc(-c2c3nc(c4c5ccc([nH]5)c(c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)-c2ccc(cc2)OCCOc2ccc(cc2)-c2ccc5ccc6ccc(nc6c5n2)-c2ccc(cc2)OCCOc2ccc-4cc2)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C88H82N6O4/c1-85(2,3)61-47-59(48-62(51-61)86(4,5)6)81-75-39-37-73(90-75)79-55-19-29-67(30-20-55)97-45-43-95-65-25-15-53(16-26-65)69-33-23-57-13-14-58-24-34-70(94-84(58)83(57)93-69)54-17-27-66(28-18-54)96-44-46-98-68-31-21-56(22-32-68)80(72-36-35-71(79)89-72)74-38-40-76(91-74)82(78-42-41-77(81)92-78)60-49-63(87(7,8)9)52-64(50-60)88(10,11)12/h13-42,47-52,89,92H,43-46H2,1-12H3/b79-71-,79-73-,80-72-,80-74+,81-75-,81-77+,82-76-,82-78-
• InChIKey: DEABSEKYOFARSZ-SRQXIMRJSA-N
• XLogP: 22.17
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.66
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene?

The IUPAC name of 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene (CID 101084427) is 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene.

What is the SMILES notation for 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene?

The canonical SMILES for 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene is CC(C)(C)c1cc(-c2c3nc(c4c5ccc([nH]5)c(c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc2[nH]6)C=C5)-c2ccc(cc2)OCCOc2ccc(cc2)-c2ccc5ccc6ccc(nc6c5n2)-c2ccc(cc2)OCCOc2ccc-4cc2)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene?

The InChIKey is DEABSEKYOFARSZ-SRQXIMRJSA-N. The full InChI is InChI=1S/C88H82N6O4/c1-85(2,3)61-47-59(48-62(51-61)86(4,5)6)81-75-39-37-73(90-75)79-55-19-29-67(30-20-55)97-45-43-95-65-25-15-53(16-26-65)69-33-23-57-13-14-58-24-34-70(94-84(58)83(57)93-69)54-17-27-66(28-18-54)96-44-46-98-68-31-21-56(22-32-68)80(72-36-35-71(79)89-72)74-38-40-76(91-74)82(78-42-41-77(81)92-78)60-49-63(87(7,8)9)52-64(50-60)88(10,11)12/h13-42,47-52,89,92H,43-46H2,1-12H3/b79-71-,79-73-,80-72-,80-74+,81-75-,81-77+,82-76-,82-78-.

What are the key properties of 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene?

41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene has a molecular weight of 1287.66 g/mol, XLogP of 22.17, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene is sourced from PubChem (CID 101084427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).