dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate

C102H84O24 — CID 138966722

About dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate

dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate (PubChem CID 138966722) has the molecular formula C102H84O24 and a molecular weight of 1693.77 g/mol. Its IUPAC name is dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate.

Molecular Properties

• Compound Name: dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate
• PubChem CID: 138966722
• Molecular Formula: C102H84O24
• Molecular Weight: 1693.77 g/mol
• Exact Mass: 1692.54
• IUPAC Name: dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate
• SMILES: CCOC(=O)c1c(C(=O)OCC)c2ccc3c(C(=O)OCC)c(C(=O)OCC)c4ccc5cc4c3c2c2cc(ccc12)c1ccc2c(C(=O)OCC)c(C(=O)OCC)c3ccc4c(C(=O)OCC)c(C(=O)OCC)c6ccc(cc6c4c3c2c1)c1ccc2c(C(=O)OCC)c(C(=O)OCC)c3ccc4c(C(=O)OCC)c(C(=O)OCC)c6ccc5cc6c4c3c2c1
• InChI: InChI=1S/C102H84O24/c1-13-115-91(103)79-55-31-25-49-43-67(55)73-61(85(79)97(109)121-19-7)37-38-62-74(73)68-45-51(27-33-56(68)80(92(104)116-14-2)86(62)98(110)122-20-8)52-28-34-58-70(46-52)77-65(89(101(113)125-23-11)82(58)94(106)118-16-4)41-42-66-78(77)72-48-54(30-36-60(72)84(96(108)120-18-6)90(66)102(114)126-24-12)53-29-35-59-71(47-53)76-64(88(100(112)124-22-10)83(59)95(107)119-17-5)40-39-63-75(76)69-44-50(49)26-32-57(69)81(93(105)117-15-3)87(63)99(111)123-21-9/h25-48H,13-24H2,1-12H3/b50-49-,52-51-,54-53+
• InChIKey: STFUDYOLKJVTGV-ISNJOESRSA-N
• XLogP: 21.10
• TPSA: 315.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.77
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate?

The IUPAC name of dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate (CID 138966722) is dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate.

What is the SMILES notation for dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate?

The canonical SMILES for dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate is CCOC(=O)c1c(C(=O)OCC)c2ccc3c(C(=O)OCC)c(C(=O)OCC)c4ccc5cc4c3c2c2cc(ccc12)c1ccc2c(C(=O)OCC)c(C(=O)OCC)c3ccc4c(C(=O)OCC)c(C(=O)OCC)c6ccc(cc6c4c3c2c1)c1ccc2c(C(=O)OCC)c(C(=O)OCC)c3ccc4c(C(=O)OCC)c(C(=O)OCC)c6ccc5cc6c4c3c2c1.

What is the InChIKey of dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate?

The InChIKey is STFUDYOLKJVTGV-ISNJOESRSA-N. The full InChI is InChI=1S/C102H84O24/c1-13-115-91(103)79-55-31-25-49-43-67(55)73-61(85(79)97(109)121-19-7)37-38-62-74(73)68-45-51(27-33-56(68)80(92(104)116-14-2)86(62)98(110)122-20-8)52-28-34-58-70(46-52)77-65(89(101(113)125-23-11)82(58)94(106)118-16-4)41-42-66-78(77)72-48-54(30-36-60(72)84(96(108)120-18-6)90(66)102(114)126-24-12)53-29-35-59-71(47-53)76-64(88(100(112)124-22-10)83(59)95(107)119-17-5)40-39-63-75(76)69-44-50(49)26-32-57(69)81(93(105)117-15-3)87(63)99(111)123-21-9/h25-48H,13-24H2,1-12H3/b50-49-,52-51-,54-53+.

What are the key properties of dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate?

dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate has a molecular weight of 1693.77 g/mol, XLogP of 21.10, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate is sourced from PubChem (CID 138966722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).