13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene

C148H100B3N3O3 — CID 176858164

About 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene

13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene (PubChem CID 176858164) has the molecular formula C148H100B3N3O3 and a molecular weight of 2000.88 g/mol. Its IUPAC name is 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene.

Molecular Properties

• Compound Name: 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene
• PubChem CID: 176858164
• Molecular Formula: C148H100B3N3O3
• Molecular Weight: 2000.88 g/mol
• Exact Mass: 1999.80
• IUPAC Name: 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)Oc1cc2c3c(c1B5c1ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc1O4)Oc1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C148H100B3N3O3/c1-148(2,3)114-91-129-138-130(92-114)154(145-121(106-67-39-15-40-68-106)85-113(99-53-25-8-26-54-99)86-122(145)107-69-41-16-42-70-107)132-93-135-141-147(140(132)150(138)123-79-75-110(97-49-21-6-22-50-97)89-128(123)153(129)144-119(104-63-35-13-36-64-104)83-112(98-51-23-7-24-52-98)84-120(144)105-65-37-14-38-66-105)157-136-94-131-139-146(142(136)151(141)124-80-76-111(90-134(124)155-135)137-115(100-55-27-9-28-56-100)71-43-72-116(137)101-57-29-10-30-58-101)156-133-82-78-109(96-47-19-5-20-48-96)88-126(133)149(139)125-87-108(95-45-17-4-18-46-95)77-81-127(125)152(131)143-117(102-59-31-11-32-60-102)73-44-74-118(143)103-61-33-12-34-62-103/h4-94H,1-3H3
• InChIKey: NGNDAIDZYUBTPL-UHFFFAOYSA-N
• XLogP: 33.54
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2000.88
LogP ≤ 5	33.54
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 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene?

The IUPAC name of 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene (CID 176858164) is 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene.

What is the SMILES notation for 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene?

The canonical SMILES for 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)Oc1cc2c3c(c1B5c1ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc1O4)Oc1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene?

The InChIKey is NGNDAIDZYUBTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H100B3N3O3/c1-148(2,3)114-91-129-138-130(92-114)154(145-121(106-67-39-15-40-68-106)85-113(99-53-25-8-26-54-99)86-122(145)107-69-41-16-42-70-107)132-93-135-141-147(140(132)150(138)123-79-75-110(97-49-21-6-22-50-97)89-128(123)153(129)144-119(104-63-35-13-36-64-104)83-112(98-51-23-7-24-52-98)84-120(144)105-65-37-14-38-66-105)157-136-94-131-139-146(142(136)151(141)124-80-76-111(90-134(124)155-135)137-115(100-55-27-9-28-56-100)71-43-72-116(137)101-57-29-10-30-58-101)156-133-82-78-109(96-47-19-5-20-48-96)88-126(133)149(139)125-87-108(95-45-17-4-18-46-95)77-81-127(125)152(131)143-117(102-59-31-11-32-60-102)73-44-74-118(143)103-61-33-12-34-62-103/h4-94H,1-3H3.

What are the key properties of 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene?

13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene has a molecular weight of 2000.88 g/mol, XLogP of 33.54, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene is sourced from PubChem (CID 176858164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).