30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene

C130H122N6 — CID 139524776

About 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene

30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene (PubChem CID 139524776) has the molecular formula C130H122N6 and a molecular weight of 1768.45 g/mol. Its IUPAC name is 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene.

Molecular Properties

• Compound Name: 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene
• PubChem CID: 139524776
• Molecular Formula: C130H122N6
• Molecular Weight: 1768.45 g/mol
• Exact Mass: 1766.97
• IUPAC Name: 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene
• SMILES: CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc5cc(c4)-c4cccc(c4-c4cnc(-c6ccccc6)nc4)-c4cc(-c6ccccc6-c6ccc(-c7ccc8c(c7)C(C)(C)C(C)(C)C8(C)C)nc6)cc(c4)-c4ccccc4-c4ccc(nc4)-c4ccc6c(c4)C(C)(C)C(C)(C)C6(C)C4(C)c6ccc(cc6C(C)(C)C4(C)C)-c4ccc(cn4)-c4ccccc4-5)cn3)cc2C(C)(C)C1(C)C
• InChI: InChI=1S/C130H122N6/c1-119(2)105-55-47-80(69-109(105)121(5,6)125(119,13)14)113-59-51-84(73-131-113)95-37-26-30-41-99(95)88-63-90-67-92(65-88)103-45-34-46-104(117(103)94-77-135-118(136-78-94)79-35-24-23-25-36-79)93-66-89(100-42-31-27-38-96(100)85-52-60-114(132-74-85)81-48-56-106-110(70-81)122(7,8)126(15,16)120(106,3)4)64-91(68-93)102-44-33-29-40-98(102)87-54-62-116(134-76-87)83-50-58-108-112(72-83)124(11,12)128(19,20)130(108,22)129(21)107-57-49-82(71-111(107)123(9,10)127(129,17)18)115-61-53-86(75-133-115)97-39-28-32-43-101(90)97/h23-78H,1-22H3
• InChIKey: WCPPHWTUKHSATN-UHFFFAOYSA-N
• XLogP: 34.08
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.45
LogP ≤ 5	34.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene?

The IUPAC name of 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene (CID 139524776) is 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene.

What is the SMILES notation for 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene?

The canonical SMILES for 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene is CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc5cc(c4)-c4cccc(c4-c4cnc(-c6ccccc6)nc4)-c4cc(-c6ccccc6-c6ccc(-c7ccc8c(c7)C(C)(C)C(C)(C)C8(C)C)nc6)cc(c4)-c4ccccc4-c4ccc(nc4)-c4ccc6c(c4)C(C)(C)C(C)(C)C6(C)C4(C)c6ccc(cc6C(C)(C)C4(C)C)-c4ccc(cn4)-c4ccccc4-5)cn3)cc2C(C)(C)C1(C)C.

What is the InChIKey of 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene?

The InChIKey is WCPPHWTUKHSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H122N6/c1-119(2)105-55-47-80(69-109(105)121(5,6)125(119,13)14)113-59-51-84(73-131-113)95-37-26-30-41-99(95)88-63-90-67-92(65-88)103-45-34-46-104(117(103)94-77-135-118(136-78-94)79-35-24-23-25-36-79)93-66-89(100-42-31-27-38-96(100)85-52-60-114(132-74-85)81-48-56-106-110(70-81)122(7,8)126(15,16)120(106,3)4)64-91(68-93)102-44-33-29-40-98(102)87-54-62-116(134-76-87)83-50-58-108-112(72-83)124(11,12)128(19,20)130(108,22)129(21)107-57-49-82(71-111(107)123(9,10)127(129,17)18)115-61-53-86(75-133-115)97-39-28-32-43-101(90)97/h23-78H,1-22H3.

What are the key properties of 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene?

30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene has a molecular weight of 1768.45 g/mol, XLogP of 34.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30,40-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-7,7,8,8,9,10,11,11,12,12-decamethyl-55-(2-phenylpyrimidin-5-yl)-19,51-diazadodecacyclo[47.2.2.218,21.12,6.113,17.128,32.133,37.138,42.05,9.010,14.022,27.043,48]hexaconta-1(51),2(60),3,5,13,15,17(59),18,20,22,24,26,28(56),29,31,33,35,37(55),38,40,42(54),43,45,47,49,52,57-heptacosaene is sourced from PubChem (CID 139524776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).