30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene

C130H85B3N4O2 — CID 176830520

About 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene

30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene (PubChem CID 176830520) has the molecular formula C130H85B3N4O2 and a molecular weight of 1783.67 g/mol. Its IUPAC name is 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene.

Molecular Properties

• Compound Name: 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene
• PubChem CID: 176830520
• Molecular Formula: C130H85B3N4O2
• Molecular Weight: 1783.67 g/mol
• Exact Mass: 1782.80
• IUPAC Name: 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c([2H])c2c1Oc1c3c(cc4c1B2c1c([2H])c(-c2ccccc2)c([2H])c2c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c(-c5ccccc5)c([2H])c1B4c1c([2H])c(-c4ccccc4)c([2H])c4c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C130H85B3N4O2/c1-130(2,3)96-76-111-119-112(77-96)137(125-99(88-52-30-12-31-53-88)58-35-59-100(125)89-54-32-13-33-55-89)116-79-114-121-129(139-118-67-63-93(83-42-20-7-21-43-83)73-106(118)132(121)108-75-95(85-46-24-9-25-47-85)71-104-102-69-91(81-38-16-5-17-39-81)61-65-110(102)135(114)127(104)108)123(116)133(119)122-115(136(111)124-97(86-48-26-10-27-49-86)56-34-57-98(124)87-50-28-11-29-51-87)78-113-120-128(122)138-117-66-62-92(82-40-18-6-19-41-82)72-105(117)131(120)107-74-94(84-44-22-8-23-45-84)70-103-101-68-90(80-36-14-4-15-37-80)60-64-109(101)134(113)126(103)107/h4-79H,1-3H3/i60D,61D,62D,63D,64D,65D,66D,67D,68D,69D,70D,71D,72D,73D,74D,75D
• InChIKey: JASRIGXJZPATSY-OAGMOCLASA-N
• XLogP: 27.80
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1783.67
LogP ≤ 5	27.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene?

The IUPAC name of 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene (CID 176830520) is 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene.

What is the SMILES notation for 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene?

The canonical SMILES for 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene is [2H]c1c([2H])c(-c2ccccc2)c([2H])c2c1Oc1c3c(cc4c1B2c1c([2H])c(-c2ccccc2)c([2H])c2c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c(-c5ccccc5)c([2H])c1B4c1c([2H])c(-c4ccccc4)c([2H])c4c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene?

The InChIKey is JASRIGXJZPATSY-OAGMOCLASA-N. The full InChI is InChI=1S/C130H85B3N4O2/c1-130(2,3)96-76-111-119-112(77-96)137(125-99(88-52-30-12-31-53-88)58-35-59-100(125)89-54-32-13-33-55-89)116-79-114-121-129(139-118-67-63-93(83-42-20-7-21-43-83)73-106(118)132(121)108-75-95(85-46-24-9-25-47-85)71-104-102-69-91(81-38-16-5-17-39-81)61-65-110(102)135(114)127(104)108)123(116)133(119)122-115(136(111)124-97(86-48-26-10-27-49-86)56-34-57-98(124)87-50-28-11-29-51-87)78-113-120-128(122)138-117-66-62-92(82-40-18-6-19-41-82)72-105(117)131(120)107-74-94(84-44-22-8-23-45-84)70-103-101-68-90(80-36-14-4-15-37-80)60-64-109(101)134(113)126(103)107/h4-79H,1-3H3/i60D,61D,62D,63D,64D,65D,66D,67D,68D,69D,70D,71D,72D,73D,74D,75D.

What are the key properties of 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene?

30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene has a molecular weight of 1783.67 g/mol, XLogP of 27.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-6,7,9,13,15,18,20,21,39,40,42,45,47,51,53,54-hexadecadeuterio-27,33-bis(2,6-diphenylphenyl)-8,14,19,41,46,52-hexakis-phenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5(10),6,8,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50(55),51,53,57(60)-heptacosaene is sourced from PubChem (CID 176830520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).