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

C51H33NS2 — CID 134176068

IUPAC15,15-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
SMILESCC1(C)c2cc3c(cc2-c2ccc4c(c21)Sc1ccccc1S4)c1ccccc1n3-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C51H33NS2/c1-51(2)43-29-45-42(28-41(43)39-24-25-48-50(49(39)51)54-47-21-10-9-20-46(47)53-48)38-18-7-8-19-44(38)52(45)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)40(37)27-31/h3-29H,1-2H3
InChIKeyJTYZCMBSFWJNDK-UHFFFAOYSA-N
MW723.97 g/mol
LogP14.83
Rot. Bonds2

About 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

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 (PubChem CID 134176068) 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)-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.

Molecular Properties

Compound Name15,15-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
PubChem CID134176068
Molecular FormulaC51H33NS2
Molecular Weight723.97 g/mol
Exact Mass723.21
IUPAC Name15,15-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
SMILESCC1(C)c2cc3c(cc2-c2ccc4c(c21)Sc1ccccc1S4)c1ccccc1n3-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C51H33NS2/c1-51(2)43-29-45-42(28-41(43)39-24-25-48-50(49(39)51)54-47-21-10-9-20-46(47)53-48)38-18-7-8-19-44(38)52(45)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)40(37)27-31/h3-29H,1-2H3
InChIKeyJTYZCMBSFWJNDK-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)-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 with MolForge

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Related Compounds

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
3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
CID 134175822
15,15-dimethyl-11-(6-phenyl-3-pyridinyl)-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 134176079
3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 145441726
9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(3-triphenylen-2-ylphenyl)carbazole
CID 118919744
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
11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
CID 134175779
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
9-(3-triphenylen-2-ylphenyl)carbazole
CID 88924379
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-18,25-dithia-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),2(14),3,5(13),6,8,10,17(26),19,21,23,27-dodecaene
CID 134175955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c(cc2-c2ccc4c(c21)Sc1ccccc1S4)c1ccccc1n3-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 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?
The InChIKey is JTYZCMBSFWJNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NS2/c1-51(2)43-29-45-42(28-41(43)39-24-25-48-50(49(39)51)54-47-21-10-9-20-46(47)53-48)38-18-7-8-19-44(38)52(45)32-13-11-12-30(26-32)31-22-23-37-35-16-4-3-14-33(35)34-15-5-6-17-36(34)40(37)27-31/h3-29H,1-2H3.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 134176068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).