21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene

C74H46F16N4 — CID 176770796

IUPAC21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene
SMILESFc1cccc(F)c1-c1c2c3cc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc4c5c6c(ncc5n(c2c(-c2c(F)cccc2F)c2c5cc(-c7c(C(F)(F)F)cccc7C(F)(F)F)cc7c8c9c(ncc8n(c12)c75)C1CC2CC(C1)CC9C2)c43)C1CC2CC(C1)CC6C2
InChIInChI=1S/C74H46F16N4/c75-47-9-3-10-48(76)61(47)63-59-41-25-35(53-43(71(79,80)81)5-1-6-44(53)72(82,83)84)23-39-57-51(27-91-65-37-19-29-13-30(20-37)16-33(15-29)55(57)65)93(67(39)41)69(59)64(62-49(77)11-4-12-50(62)78)60-42-26-36(54-45(73(85,86)87)7-2-8-46(54)74(88,89)90)24-40-58-52(94(68(40)42)70(60)63)28-92-66-38-21-31-14-32(22-38)18-34(17-31)56(58)66/h1-12,23-34,37-38H,13-22H2
InChIKeyDHWCSZMXKDLNFA-UHFFFAOYSA-N
MW1295.18 g/mol
LogP22.86
Rot. Bonds4

About 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene

21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene (PubChem CID 176770796) has the molecular formula C74H46F16N4 and a molecular weight of 1295.18 g/mol. Its IUPAC name is 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene.

Molecular Properties

Compound Name21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene
PubChem CID176770796
Molecular FormulaC74H46F16N4
Molecular Weight1295.18 g/mol
Exact Mass1294.35
IUPAC Name21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene
SMILESFc1cccc(F)c1-c1c2c3cc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc4c5c6c(ncc5n(c2c(-c2c(F)cccc2F)c2c5cc(-c7c(C(F)(F)F)cccc7C(F)(F)F)cc7c8c9c(ncc8n(c12)c75)C1CC2CC(C1)CC9C2)c43)C1CC2CC(C1)CC6C2
InChIInChI=1S/C74H46F16N4/c75-47-9-3-10-48(76)61(47)63-59-41-25-35(53-43(71(79,80)81)5-1-6-44(53)72(82,83)84)23-39-57-51(27-91-65-37-19-29-13-30(20-37)16-33(15-29)55(57)65)93(67(39)41)69(59)64(62-49(77)11-4-12-50(62)78)60-42-26-36(54-45(73(85,86)87)7-2-8-46(54)74(88,89)90)24-40-58-52(94(68(40)42)70(60)63)28-92-66-38-21-31-14-32(22-38)18-34(17-31)56(58)66/h1-12,23-34,37-38H,13-22H2
InChIKeyDHWCSZMXKDLNFA-UHFFFAOYSA-N
XLogP22.86
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.18
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene?
The IUPAC name of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene (CID 176770796) is 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene.
What is the SMILES notation for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene?
The canonical SMILES for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene is Fc1cccc(F)c1-c1c2c3cc(-c4c(C(F)(F)F)cccc4C(F)(F)F)cc4c5c6c(ncc5n(c2c(-c2c(F)cccc2F)c2c5cc(-c7c(C(F)(F)F)cccc7C(F)(F)F)cc7c8c9c(ncc8n(c12)c75)C1CC2CC(C1)CC9C2)c43)C1CC2CC(C1)CC6C2.
What is the InChIKey of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene?
The InChIKey is DHWCSZMXKDLNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46F16N4/c75-47-9-3-10-48(76)61(47)63-59-41-25-35(53-43(71(79,80)81)5-1-6-44(53)72(82,83)84)23-39-57-51(27-91-65-37-19-29-13-30(20-37)16-33(15-29)55(57)65)93(67(39)41)69(59)64(62-49(77)11-4-12-50(62)78)60-42-26-36(54-45(73(85,86)87)7-2-8-46(54)74(88,89)90)24-40-58-52(94(68(40)42)70(60)63)28-92-66-38-21-31-14-32(22-38)18-34(17-31)56(58)66/h1-12,23-34,37-38H,13-22H2.
What are the key properties of 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene?
21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene has a molecular weight of 1295.18 g/mol, XLogP of 22.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,43-bis[2,6-bis(trifluoromethyl)phenyl]-3,25-bis(2,6-difluorophenyl)-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2,4(24),6,8,17,19(48),20,22,25,28,30,39,41(45),42-pentadecaene is sourced from PubChem (CID 176770796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).