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

C48H32N4S2 — CID 134175955

IUPAC12-[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
SMILESCC1(C)c2c(ccc3c2Sc2ccccc2S3)-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c21
InChIInChI=1S/C48H32N4S2/c1-48(2)41-34(35-27-28-40-44(42(35)48)54-39-20-12-11-19-38(39)53-40)25-26-36-33-17-9-10-18-37(33)52(43(36)41)32-23-21-31(22-24-32)47-50-45(29-13-5-3-6-14-29)49-46(51-47)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyXEMUUYMAHPPHQJ-UHFFFAOYSA-N
MW728.95 g/mol
LogP12.89
Rot. Bonds4

About 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

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 (PubChem CID 134175955) has the molecular formula C48H32N4S2 and a molecular weight of 728.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID134175955
Molecular FormulaC48H32N4S2
Molecular Weight728.95 g/mol
Exact Mass728.21
IUPAC Name12-[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
SMILESCC1(C)c2c(ccc3c2Sc2ccccc2S3)-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c21
InChIInChI=1S/C48H32N4S2/c1-48(2)41-34(35-27-28-40-44(42(35)48)54-39-20-12-11-19-38(39)53-40)25-26-36-33-17-9-10-18-37(33)52(43(36)41)32-23-21-31(22-24-32)47-50-45(29-13-5-3-6-14-29)49-46(51-47)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyXEMUUYMAHPPHQJ-UHFFFAOYSA-N
XLogP12.89
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.95
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 145441726
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 145299777
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
CID 134175588
3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
CID 134175822
11-[4-(3,5-diphenylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158828400
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
11'-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,4-triphenyl-6-(4-spiro[fluorene-9,12'-indeno[2,1-a]carbazole]-11'-ylphenyl)phenyl]phenyl]-3,4,5-triphenylphenyl]phenyl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 147429152
1-(9,9-dimethylfluoren-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147949558
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179156
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2c(ccc3c2Sc2ccccc2S3)-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c21.
What is the InChIKey of 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?
The InChIKey is XEMUUYMAHPPHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4S2/c1-48(2)41-34(35-27-28-40-44(42(35)48)54-39-20-12-11-19-38(39)53-40)25-26-36-33-17-9-10-18-37(33)52(43(36)41)32-23-21-31(22-24-32)47-50-45(29-13-5-3-6-14-29)49-46(51-47)30-15-7-4-8-16-30/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 728.95 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134175955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).