15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene

C51H33NS2 — CID 145441962

IUPAC15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5n(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4cc21)Sc1ccccc1S3
InChIInChI=1S/C51H33NS2/c1-51(2)43-28-46-42(26-40(43)41-27-49-50(29-44(41)51)54-48-21-10-9-20-47(48)53-49)38-18-7-8-19-45(38)52(46)32-13-11-12-30(24-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)39(37)25-31/h3-29H,1-2H3
InChIKeyVEUQMILWGLUUTN-UHFFFAOYSA-N
MW723.97 g/mol
LogP14.83
Rot. Bonds2

About 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene

15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene (PubChem CID 145441962) has the molecular formula C51H33NS2 and a molecular weight of 723.97 g/mol. Its IUPAC name is 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene
PubChem CID145441962
Molecular FormulaC51H33NS2
Molecular Weight723.97 g/mol
Exact Mass723.21
IUPAC Name15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5n(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4cc21)Sc1ccccc1S3
InChIInChI=1S/C51H33NS2/c1-51(2)43-28-46-42(26-40(43)41-27-49-50(29-44(41)51)54-48-21-10-9-20-47(48)53-49)38-18-7-8-19-45(38)52(46)32-13-11-12-30(24-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)39(37)25-31/h3-29H,1-2H3
InChIKeyVEUQMILWGLUUTN-UHFFFAOYSA-N
XLogP14.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.97
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene with MolForge

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Related Compounds

15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176068
28,28-dimethyl-32-(3-triphenylen-2-ylphenyl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527979
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(3-triphenylen-2-ylphenyl)carbazole
CID 118919744
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276
9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene
CID 118260515
15,15-dimethyl-11-phenyl-7-(9-phenylcarbazol-3-yl)-19-(3-phenylphenyl)-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene;15,15-dimethyl-6-(3-phenylphenyl)-24-(4-phenylphenyl)-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 158967628
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23,25,27,29-pentadecaene
CID 122470346
5-[3-(9,9-dimethyl-5-phenylfluoren-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 138714663

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene?
The IUPAC name of 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene (CID 145441962) is 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene.
What is the SMILES notation for 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene?
The canonical SMILES for 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene is CC1(C)c2cc3c(cc2-c2cc4c5ccccc5n(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4cc21)Sc1ccccc1S3.
What is the InChIKey of 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene?
The InChIKey is VEUQMILWGLUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NS2/c1-51(2)43-28-46-42(26-40(43)41-27-49-50(29-44(41)51)54-48-21-10-9-20-47(48)53-49)38-18-7-8-19-45(38)52(46)32-13-11-12-30(24-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)39(37)25-31/h3-29H,1-2H3.
What are the key properties of 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene?
15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene has a molecular weight of 723.97 g/mol, XLogP of 14.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-19,26-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2(14),3,5,7,9,12,16,18(27),20,22,24-dodecaene is sourced from PubChem (CID 145441962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).