7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene

C78H50N4 — CID 146376459

IUPAC7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2c3c(cc4c5ccccc5n1c42)c1cc(-c2ccc4c(c2)c2cc5c(cc2n4-c2ccccc2)c2cccc4c6c7c(ccc6n5c24)-c2ccccc2C7(C)C)ccc1n3-c1ccccc1
InChIInChI=1S/C78H50N4/c1-77(2)60-28-15-12-24-51(60)69-61(77)33-37-66-71(69)72-75-58(40-57-48-23-13-16-29-62(48)81(66)76(57)72)54-39-44(31-35-64(54)80(75)46-20-9-6-10-21-46)43-30-34-63-53(38-43)56-42-68-55(41-67(56)79(63)45-18-7-5-8-19-45)50-25-17-26-52-70-65(82(68)74(50)52)36-32-49-47-22-11-14-27-59(47)78(3,4)73(49)70/h5-42H,1-4H3
InChIKeyLRGIROVPCLRKSB-UHFFFAOYSA-N
MW1043.29 g/mol
LogP20.46
Rot. Bonds3

About 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene

7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene (PubChem CID 146376459) has the molecular formula C78H50N4 and a molecular weight of 1043.29 g/mol. Its IUPAC name is 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene.

Molecular Properties

Compound Name7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene
PubChem CID146376459
Molecular FormulaC78H50N4
Molecular Weight1043.29 g/mol
Exact Mass1042.40
IUPAC Name7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2c3c(cc4c5ccccc5n1c42)c1cc(-c2ccc4c(c2)c2cc5c(cc2n4-c2ccccc2)c2cccc4c6c7c(ccc6n5c24)-c2ccccc2C7(C)C)ccc1n3-c1ccccc1
InChIInChI=1S/C78H50N4/c1-77(2)60-28-15-12-24-51(60)69-61(77)33-37-66-71(69)72-75-58(40-57-48-23-13-16-29-62(48)81(66)76(57)72)54-39-44(31-35-64(54)80(75)46-20-9-6-10-21-46)43-30-34-63-53(38-43)56-42-68-55(41-67(56)79(63)45-18-7-5-8-19-45)50-25-17-26-52-70-65(82(68)74(50)52)36-32-49-47-22-11-14-27-59(47)78(3,4)73(49)70/h5-42H,1-4H3
InChIKeyLRGIROVPCLRKSB-UHFFFAOYSA-N
XLogP20.46
TPSA18.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.29
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene?
The IUPAC name of 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene (CID 146376459) is 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene.
What is the SMILES notation for 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene?
The canonical SMILES for 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene is CC1(C)c2ccccc2-c2c1ccc1c2c2c3c(cc4c5ccccc5n1c42)c1cc(-c2ccc4c(c2)c2cc5c(cc2n4-c2ccccc2)c2cccc4c6c7c(ccc6n5c24)-c2ccccc2C7(C)C)ccc1n3-c1ccccc1.
What is the InChIKey of 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene?
The InChIKey is LRGIROVPCLRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50N4/c1-77(2)60-28-15-12-24-51(60)69-61(77)33-37-66-71(69)72-75-58(40-57-48-23-13-16-29-62(48)81(66)76(57)72)54-39-44(31-35-64(54)80(75)46-20-9-6-10-21-46)43-30-34-63-53(38-43)56-42-68-55(41-67(56)79(63)45-18-7-5-8-19-45)50-25-17-26-52-70-65(82(68)74(50)52)36-32-49-47-22-11-14-27-59(47)78(3,4)73(49)70/h5-42H,1-4H3.
What are the key properties of 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene?
7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene has a molecular weight of 1043.29 g/mol, XLogP of 20.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(22,22-dimethyl-11-phenyl-1,11-diazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.021,29.023,28]tritriaconta-2,4(12),5(10),6,8,13,15(33),16,18,20(32),21(29),23,25,27,30-pentadecaen-7-yl)-24,24-dimethyl-3-phenyl-3,19-diazanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.023,31.025,30]tritriaconta-1(33),2(10),4(9),5,7,11,13,15,17,20(32),21,23(31),25,27,29-pentadecaene is sourced from PubChem (CID 146376459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).