7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

C46H43NO — CID 118133911

IUPAC7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccc5cc6c7cc(C(C)(C)C)ccc7oc6c6ccc(c4c56)c32)c1
InChIInChI=1S/C46H43NO/c1-44(2,3)28-11-10-12-31(23-28)47-38-19-15-29(45(4,5)6)24-34(38)36-21-26-13-14-27-22-37-35-25-30(46(7,8)9)16-20-39(35)48-43(37)33-18-17-32(42(36)47)40(26)41(27)33/h10-25H,1-9H3
InChIKeyANXVKXWSRYXQJZ-UHFFFAOYSA-N
MW625.86 g/mol
LogP13.47
Rot. Bonds1

About 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (PubChem CID 118133911) has the molecular formula C46H43NO and a molecular weight of 625.86 g/mol. Its IUPAC name is 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.

Molecular Properties

Compound Name7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
PubChem CID118133911
Molecular FormulaC46H43NO
Molecular Weight625.86 g/mol
Exact Mass625.33
IUPAC Name7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccc5cc6c7cc(C(C)(C)C)ccc7oc6c6ccc(c4c56)c32)c1
InChIInChI=1S/C46H43NO/c1-44(2,3)28-11-10-12-31(23-28)47-38-19-15-29(45(4,5)6)24-34(38)36-21-26-13-14-27-22-37-35-25-30(46(7,8)9)16-20-39(35)48-43(37)33-18-17-32(42(36)47)40(26)41(27)33/h10-25H,1-9H3
InChIKeyANXVKXWSRYXQJZ-UHFFFAOYSA-N
XLogP13.47
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 155929972
5,20-ditert-butyl-9,24-bis(3,5-dimethylphenyl)-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133910
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
5-tert-butyl-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 129035048
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(3,5-dimethylphenyl)-6,21-dimethyl-17-oxa-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
CID 118133861
2,8-ditert-butyldibenzofuran
CID 14914466
12-(3-carbazol-9-ylphenyl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118502832
11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
CID 164534099
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
3-[3-(4-phenylphenyl)phenyl]-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 122465787
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582

Frequently Asked Questions

What is the IUPAC name of 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The IUPAC name of 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (CID 118133911) is 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.
What is the SMILES notation for 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The canonical SMILES for 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is CC(C)(C)c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccc5cc6c7cc(C(C)(C)C)ccc7oc6c6ccc(c4c56)c32)c1.
What is the InChIKey of 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The InChIKey is ANXVKXWSRYXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43NO/c1-44(2,3)28-11-10-12-31(23-28)47-38-19-15-29(45(4,5)6)24-34(38)36-21-26-13-14-27-22-37-35-25-30(46(7,8)9)16-20-39(35)48-43(37)33-18-17-32(42(36)47)40(26)41(27)33/h10-25H,1-9H3.
What are the key properties of 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene has a molecular weight of 625.86 g/mol, XLogP of 13.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is sourced from PubChem (CID 118133911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).