17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one

C45H41N3O — CID 167116413

IUPAC17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
SMILESCC1(C)c2ccccc2C(=O)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c21)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C45H41N3O/c1-44(2)31-6-4-3-5-28(31)43(49)30-15-29-36-32(18-47-41-25-13-27-14-26-12-24(35(36)41)16-45(26,27)17-25)48-33-19-46-40-23-10-20-7-21(11-23)9-22(8-20)34(40)37(33)38(39(30)44)42(29)48/h3-6,15,18-27H,7-14,16-17H2,1-2H3
InChIKeyDHMXEVIPBLHBAB-UHFFFAOYSA-N
MW639.84 g/mol
LogP10.28
Rot. Bonds

About 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one

17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one (PubChem CID 167116413) has the molecular formula C45H41N3O and a molecular weight of 639.84 g/mol. Its IUPAC name is 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one.

Molecular Properties

Compound Name17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
PubChem CID167116413
Molecular FormulaC45H41N3O
Molecular Weight639.84 g/mol
Exact Mass639.32
IUPAC Name17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
SMILESCC1(C)c2ccccc2C(=O)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c21)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C45H41N3O/c1-44(2)31-6-4-3-5-28(31)43(49)30-15-29-36-32(18-47-41-25-13-27-14-26-12-24(35(36)41)16-45(26,27)17-25)48-33-19-46-40-23-10-20-7-21(11-23)9-22(8-20)34(40)37(33)38(39(30)44)42(29)48/h3-6,15,18-27H,7-14,16-17H2,1-2H3
InChIKeyDHMXEVIPBLHBAB-UHFFFAOYSA-N
XLogP10.28
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one?
The IUPAC name of 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one (CID 167116413) is 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one.
What is the SMILES notation for 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one?
The canonical SMILES for 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one is CC1(C)c2ccccc2C(=O)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c21)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1.
What is the InChIKey of 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one?
The InChIKey is DHMXEVIPBLHBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3O/c1-44(2)31-6-4-3-5-28(31)43(49)30-15-29-36-32(18-47-41-25-13-27-14-26-12-24(35(36)41)16-45(26,27)17-25)48-33-19-46-40-23-10-20-7-21(11-23)9-22(8-20)34(40)37(33)38(39(30)44)42(29)48/h3-6,15,18-27H,7-14,16-17H2,1-2H3.
What are the key properties of 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one?
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one has a molecular weight of 639.84 g/mol, XLogP of 10.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one is sourced from PubChem (CID 167116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).