6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

C222H242 — CID 101364625

About 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (PubChem CID 101364625) has the molecular formula C222H242 and a molecular weight of 2910.38 g/mol. Its IUPAC name is 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene.

Molecular Properties

• Compound Name: 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
• PubChem CID: 101364625
• Molecular Formula: C222H242
• Molecular Weight: 2910.38 g/mol
• Exact Mass: 2907.89
• IUPAC Name: 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
• SMILES: CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)cc4c5cc(C(C)(C)C)cc6c7cc(-c8cc9c%10cc(-c%11cc%12c%13cccc%14c%15cc(C(C)(C)C)cc%16c%17cc(CCCCCCCCCCCC)cc%18c%19cc(CCCCCCCCCCCC)cc%20c%21cc(C(C)(C)C)cc%22c(c%11)c%12c%11c(c%13%14)c(c%15%16)c(c%18%17)c(c%19%20)c%11c%21%22)cc%11c%12cc(C(C)(C)C)cc%13c%14cc(CCCCCCCCCCCC)cc%15c%16cc(CCCCCCCCCCCC)cc%17c%18cc(C(C)(C)C)cc%19c(c8)c9c8c(c%10%11)c(c%13%12)c(c%15%14)c(c%16%17)c8c%18%19)cc8c9cccc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c9%10)c1c%11%12
• InChI: InChI=1S/C222H242/c1-25-31-37-43-49-55-61-67-73-79-87-129-97-149-151-99-131(89-81-75-69-63-57-51-45-39-33-27-3)105-157-173-121-141(219(13,14)15)125-177-165-113-135(109-161-145-93-85-95-147-169-117-139(217(7,8)9)119-171-155(103-129)183(149)201-203(185(151)157)213(195(173)177)207(189(161)165)199(181(145)147)211(201)193(169)171)137-111-163-164-112-138(116-168-180-128-144(222(22,23)24)124-176-160-108-134(92-84-78-72-66-60-54-48-42-36-30-6)102-154-153-101-133(91-83-77-71-65-59-53-47-41-35-29-5)107-159-175-123-143(221(19,20)21)127-179-167(115-137)191(163)209-210(192(164)168)216(198(176)180)206(188(154)160)205(187(153)159)215(209)197(175)179)136-110-162-146-94-86-96-148-170-118-140(218(10,11)12)120-172-156-104-130(88-80-74-68-62-56-50-44-38-32-26-2)98-150-152-100-132(90-82-76-70-64-58-52-46-40-34-28-4)106-158-174-122-142(220(16,17)18)126-178-166(114-136)190(162)208-200(182(146)148)212(194(170)172)202(184(150)156)204(186(152)158)214(208)196(174)178/h85-86,93-128H,25-84,87-92H2,1-24H3
• InChIKey: DNKLRRPOCRJSCI-UHFFFAOYSA-N
• XLogP: 70.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 68
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2910.38
LogP ≤ 5	70.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?

The IUPAC name of 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (CID 101364625) is 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene.

What is the SMILES notation for 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?

The canonical SMILES for 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene is CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)cc4c5cc(C(C)(C)C)cc6c7cc(-c8cc9c%10cc(-c%11cc%12c%13cccc%14c%15cc(C(C)(C)C)cc%16c%17cc(CCCCCCCCCCCC)cc%18c%19cc(CCCCCCCCCCCC)cc%20c%21cc(C(C)(C)C)cc%22c(c%11)c%12c%11c(c%13%14)c(c%15%16)c(c%18%17)c(c%19%20)c%11c%21%22)cc%11c%12cc(C(C)(C)C)cc%13c%14cc(CCCCCCCCCCCC)cc%15c%16cc(CCCCCCCCCCCC)cc%17c%18cc(C(C)(C)C)cc%19c(c8)c9c8c(c%10%11)c(c%13%12)c(c%15%14)c(c%16%17)c8c%18%19)cc8c9cccc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c9%10)c1c%11%12.

What is the InChIKey of 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?

The InChIKey is DNKLRRPOCRJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C222H242/c1-25-31-37-43-49-55-61-67-73-79-87-129-97-149-151-99-131(89-81-75-69-63-57-51-45-39-33-27-3)105-157-173-121-141(219(13,14)15)125-177-165-113-135(109-161-145-93-85-95-147-169-117-139(217(7,8)9)119-171-155(103-129)183(149)201-203(185(151)157)213(195(173)177)207(189(161)165)199(181(145)147)211(201)193(169)171)137-111-163-164-112-138(116-168-180-128-144(222(22,23)24)124-176-160-108-134(92-84-78-72-66-60-54-48-42-36-30-6)102-154-153-101-133(91-83-77-71-65-59-53-47-41-35-29-5)107-159-175-123-143(221(19,20)21)127-179-167(115-137)191(163)209-210(192(164)168)216(198(176)180)206(188(154)160)205(187(153)159)215(209)197(175)179)136-110-162-146-94-86-96-148-170-118-140(218(10,11)12)120-172-156-104-130(88-80-74-68-62-56-50-44-38-32-26-2)98-150-152-100-132(90-82-76-70-64-58-52-46-40-34-28-4)106-158-174-122-142(220(16,17)18)126-178-166(114-136)190(162)208-200(182(146)148)212(194(170)172)202(184(150)156)204(186(152)158)214(208)196(174)178/h85-86,93-128H,25-84,87-92H2,1-24H3.

What are the key properties of 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?

6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene has a molecular weight of 2910.38 g/mol, XLogP of 70.98, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene is sourced from PubChem (CID 101364625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).