2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone

C48H10N16O16 — CID 134871506

About 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone

2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone (PubChem CID 134871506) has the molecular formula C48H10N16O16 and a molecular weight of 1066.70 g/mol. Its IUPAC name is 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone.

Molecular Properties

• Compound Name: 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone
• PubChem CID: 134871506
• Molecular Formula: C48H10N16O16
• Molecular Weight: 1066.70 g/mol
• Exact Mass: 1066.05
• IUPAC Name: 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone
• SMILES: O=c1[nH]c(=O)c2c1c1c(c3c(=O)[nH]c(=O)c32)-c2nc-1nc1[nH]c(nc3nc(nc4[nH]c(n2)c2c5c(=O)[nH]c(=O)c5c5c(=O)[nH]c(=O)c5c42)-c2c-3c3c(=O)[nH]c(=O)c3c3c(=O)[nH]c(=O)c23)c2c3c(=O)[nH]c(=O)c3c3c(=O)[nH]c(=O)c3c12
• InChI: InChI=1S/C48H10N16O16/c65-33-9-1-2(10-18(17(9)41(73)57-33)42(74)58-34(10)66)26-49-25(1)53-27-3-4(12-20(44(76)60-36(12)68)19-11(3)35(67)59-43(19)75)29(50-27)55-31-7-8(16-24(48(80)64-40(16)72)23-15(7)39(71)63-47(23)79)32(52-31)56-30-6-5(28(51-30)54-26)13-21(45(77)61-37(13)69)22-14(6)38(70)62-46(22)78/h(H,57,65,73)(H,58,66,74)(H,59,67,75)(H,60,68,76)(H,61,69,77)(H,62,70,78)(H,63,71,79)(H,64,72,80)(H2,49,50,51,52,53,54,55,56)
• InChIKey: VSSSHZCPJLHYDN-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 508.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.70
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The IUPAC name of 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone (CID 134871506) is 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone.

What is the SMILES notation for 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The canonical SMILES for 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone is O=c1[nH]c(=O)c2c1c1c(c3c(=O)[nH]c(=O)c32)-c2nc-1nc1[nH]c(nc3nc(nc4[nH]c(n2)c2c5c(=O)[nH]c(=O)c5c5c(=O)[nH]c(=O)c5c42)-c2c-3c3c(=O)[nH]c(=O)c3c3c(=O)[nH]c(=O)c23)c2c3c(=O)[nH]c(=O)c3c3c(=O)[nH]c(=O)c3c12.

What is the InChIKey of 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The InChIKey is VSSSHZCPJLHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H10N16O16/c65-33-9-1-2(10-18(17(9)41(73)57-33)42(74)58-34(10)66)26-49-25(1)53-27-3-4(12-20(44(76)60-36(12)68)19-11(3)35(67)59-43(19)75)29(50-27)55-31-7-8(16-24(48(80)64-40(16)72)23-15(7)39(71)63-47(23)79)32(52-31)56-30-6-5(28(51-30)54-26)13-21(45(77)61-37(13)69)22-14(6)38(70)62-46(22)78/h(H,57,65,73)(H,58,66,74)(H,59,67,75)(H,60,68,76)(H,61,69,77)(H,62,70,78)(H,63,71,79)(H,64,72,80)(H2,49,50,51,52,53,54,55,56).

What are the key properties of 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone has a molecular weight of 1066.70 g/mol, XLogP of -4.01, 0 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,17,22,27,32,37,42,47,52,57,61,62,63,64-hexadecazaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19,24,29,31(63),32,34(45),35(39),40(44),46,48(61),49,54,59-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone is sourced from PubChem (CID 134871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).