13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene

C36H26F4N2 — CID 162416642

IUPAC13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
SMILESCC(C)(C)c1ccc2c3c4nc5c(F)c(F)c(F)c(F)c5nc4c4c(C(C)(C)C)ccc(c5c6ccccc6c1c25)c43
InChIInChI=1S/C36H26F4N2/c1-35(2,3)19-13-12-18-23-21(15-9-7-8-10-16(15)22(19)23)17-11-14-20(36(4,5)6)26-24(17)25(18)31-32(26)42-34-30(40)28(38)27(37)29(39)33(34)41-31/h7-14H,1-6H3
InChIKeyFTIQFCIHFJVDNM-UHFFFAOYSA-N
MW562.61 g/mol
LogP10.58
Rot. Bonds

About 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene

13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene (PubChem CID 162416642) has the molecular formula C36H26F4N2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene.

Molecular Properties

Compound Name13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
PubChem CID162416642
Molecular FormulaC36H26F4N2
Molecular Weight562.61 g/mol
Exact Mass562.20
IUPAC Name13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
SMILESCC(C)(C)c1ccc2c3c4nc5c(F)c(F)c(F)c(F)c5nc4c4c(C(C)(C)C)ccc(c5c6ccccc6c1c25)c43
InChIInChI=1S/C36H26F4N2/c1-35(2,3)19-13-12-18-23-21(15-9-7-8-10-16(15)22(19)23)17-11-14-20(36(4,5)6)26-24(17)25(18)31-32(26)42-34-30(40)28(38)27(37)29(39)33(34)41-31/h7-14H,1-6H3
InChIKeyFTIQFCIHFJVDNM-UHFFFAOYSA-N
XLogP10.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene 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

2-Methyl-11H-indeno[1,2-b]quinoxaline
CID 616082
Acenaphtho[1,2-b]quinoxaline
CID 136028
9-Methylacenaphtho(1,2-B)-quinoxaline
CID 294570
7-Phenylacenaphtho(1,2-b)quinoxalin-7-ium chloride
CID 129867451
5,13-Ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione
CID 162416639
Acenaphtho[1,2-b]benzo[g]quinoxaline
CID 1981933
11,11-Diphenyl-11H-indeno[1,2-b]quinoxaline
CID 156674885
9-(Trifluoromethyl)acenaphtho[1,2-b]quinoxaline
CID 12624102
2-[7-[9,9-Dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-bis(trifluoromethyl)fluoren-2-yl]quinoxaline
CID 57648365
8,11-Bis[4-(trifluoromethyl)phenyl]acenaphthyleno[1,2-b]quinoxaline
CID 57894858
3-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-13-(4-fluorophenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
CID 57952982
7-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-11,13-difluoro-3-methyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
CID 57953046

Frequently Asked Questions

What is the IUPAC name of 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene?
The IUPAC name of 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene (CID 162416642) is 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene.
What is the SMILES notation for 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene?
The canonical SMILES for 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene is CC(C)(C)c1ccc2c3c4nc5c(F)c(F)c(F)c(F)c5nc4c4c(C(C)(C)C)ccc(c5c6ccccc6c1c25)c43.
What is the InChIKey of 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene?
The InChIKey is FTIQFCIHFJVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F4N2/c1-35(2,3)19-13-12-18-23-21(15-9-7-8-10-16(15)22(19)23)17-11-14-20(36(4,5)6)26-24(17)25(18)31-32(26)42-34-30(40)28(38)27(37)29(39)33(34)41-31/h7-14H,1-6H3.
What are the key properties of 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene?
13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene has a molecular weight of 562.61 g/mol, XLogP of 10.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,25-ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene is sourced from PubChem (CID 162416642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).