5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene

C44H32N2S — CID 118312781

IUPAC5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2cc3c4ccccc4n(C4=CC(c5ccccc5)=CC(c5ccccc5)N4)c3cc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C44H32N2S/c1-44(2)35-25-34-30-17-9-11-19-37(30)46(41-24-29(27-13-5-3-6-14-27)23-36(45-41)28-15-7-4-8-16-28)38(34)26-33(35)31-21-22-40-42(43(31)44)32-18-10-12-20-39(32)47-40/h3-26,36,45H,1-2H3
InChIKeyFMUHSFXLRHNHKC-UHFFFAOYSA-N
MW620.82 g/mol
LogP11.70
Rot. Bonds3

About 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene

5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene (PubChem CID 118312781) has the molecular formula C44H32N2S and a molecular weight of 620.82 g/mol. Its IUPAC name is 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
PubChem CID118312781
Molecular FormulaC44H32N2S
Molecular Weight620.82 g/mol
Exact Mass620.23
IUPAC Name5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
SMILESCC1(C)c2cc3c4ccccc4n(C4=CC(c5ccccc5)=CC(c5ccccc5)N4)c3cc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C44H32N2S/c1-44(2)35-25-34-30-17-9-11-19-37(30)46(41-24-29(27-13-5-3-6-14-27)23-36(45-41)28-15-7-4-8-16-28)38(34)26-33(35)31-21-22-40-42(43(31)44)32-18-10-12-20-39(32)47-40/h3-26,36,45H,1-2H3
InChIKeyFMUHSFXLRHNHKC-UHFFFAOYSA-N
XLogP11.70
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?
The IUPAC name of 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene (CID 118312781) is 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene is CC1(C)c2cc3c4ccccc4n(C4=CC(c5ccccc5)=CC(c5ccccc5)N4)c3cc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?
The InChIKey is FMUHSFXLRHNHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2S/c1-44(2)35-25-34-30-17-9-11-19-37(30)46(41-24-29(27-13-5-3-6-14-27)23-36(45-41)28-15-7-4-8-16-28)38(34)26-33(35)31-21-22-40-42(43(31)44)32-18-10-12-20-39(32)47-40/h3-26,36,45H,1-2H3.
What are the key properties of 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?
5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene has a molecular weight of 620.82 g/mol, XLogP of 11.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diphenyl-1,2-dihydropyridin-6-yl)-15,15-dimethyl-24-thia-5-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 118312781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).