22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C38H25F3N4S — CID 158982914

IUPAC22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESCc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
InChIInChI=1S/C38H25F3N4S/c1-20-42-35(38(39,40)41)44-36(43-20)45-31-15-9-8-14-29(31)37(2,3)30-17-28-27-16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26(25)18-33(27)46-34(28)19-32(30)45/h4-19H,1-3H3
InChIKeyHKVRERDAUYVKBF-UHFFFAOYSA-N
MW626.71 g/mol
LogP11.14
Rot. Bonds1

About 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 158982914) has the molecular formula C38H25F3N4S and a molecular weight of 626.71 g/mol. Its IUPAC name is 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

Compound Name22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
PubChem CID158982914
Molecular FormulaC38H25F3N4S
Molecular Weight626.71 g/mol
Exact Mass626.18
IUPAC Name22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESCc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
InChIInChI=1S/C38H25F3N4S/c1-20-42-35(38(39,40)41)44-36(43-20)45-31-15-9-8-14-29(31)37(2,3)30-17-28-27-16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26(25)18-33(27)46-34(28)19-32(30)45/h4-19H,1-3H3
InChIKeyHKVRERDAUYVKBF-UHFFFAOYSA-N
XLogP11.14
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene with MolForge

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Related Compounds

14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459724
23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene
CID 139459480
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
29-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926878
14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
CID 157148941
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine
CID 146213013
5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene
CID 58489835
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443229
29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159574008

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The IUPAC name of 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 158982914) is 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.
What is the SMILES notation for 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The canonical SMILES for 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is Cc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.
What is the InChIKey of 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The InChIKey is HKVRERDAUYVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F3N4S/c1-20-42-35(38(39,40)41)44-36(43-20)45-31-15-9-8-14-29(31)37(2,3)30-17-28-27-16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26(25)18-33(27)46-34(28)19-32(30)45/h4-19H,1-3H3.
What are the key properties of 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 626.71 g/mol, XLogP of 11.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 158982914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).