23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C35H37N — CID 170658449

IUPAC23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILES[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Cc2c(cc4cc(C)ccc4c2CC(C)(C)C)-c3n1
InChIInChI=1S/C35H37N/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27/h8-17H,18-20H2,1-7H3/i14D
InChIKeyCGVKDEWOFCPJJF-FCFVPJCTSA-N
MW472.69 g/mol
LogP9.60
Rot. Bonds2

About 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 170658449) has the molecular formula C35H37N and a molecular weight of 472.69 g/mol. Its IUPAC name is 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
PubChem CID170658449
Molecular FormulaC35H37N
Molecular Weight472.69 g/mol
Exact Mass472.30
IUPAC Name23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILES[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Cc2c(cc4cc(C)ccc4c2CC(C)(C)C)-c3n1
InChIInChI=1S/C35H37N/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27/h8-17H,18-20H2,1-7H3/i14D
InChIKeyCGVKDEWOFCPJJF-FCFVPJCTSA-N
XLogP9.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732843
CID 170658729
CID 170658729
[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
CID 168733176
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
CID 170658776
10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 166496693
CID 172545523
CID 172545523
CID 170658526
CID 170658526
CID 170658986
CID 170658986
19-deuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 170658568
10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
CID 170658969
18,19-dideuterio-10,15-bis(2,2-dimethylpropyl)-12-oxa-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 170658439

Frequently Asked Questions

What is the IUPAC name of 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 170658449) is 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is [2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Cc2c(cc4cc(C)ccc4c2CC(C)(C)C)-c3n1.
What is the InChIKey of 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The InChIKey is CGVKDEWOFCPJJF-FCFVPJCTSA-N. The full InChI is InChI=1S/C35H37N/c1-21-11-12-25-23(15-21)16-30-29(31(25)20-35(5,6)7)18-24-17-28-22(19-34(2,3)4)9-8-10-26(28)27-13-14-36-33(30)32(24)27/h8-17H,18-20H2,1-7H3/i14D.
What are the key properties of 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 472.69 g/mol, XLogP of 9.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 170658449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).