5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene

C36H22N2S — CID 118602590

IUPAC5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4sc32)cc1
InChIInChI=1S/C36H22N2S/c1-3-12-24(13-4-1)37-31-18-10-9-17-29(31)32-30-22-21-28-27-20-19-23-11-7-8-16-26(23)33(27)38(25-14-5-2-6-15-25)34(28)35(30)39-36(32)37/h1-22H
InChIKeyAECVKZGYJLXTHU-UHFFFAOYSA-N
MW514.65 g/mol
LogP10.25
Rot. Bonds2

About 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene

5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene (PubChem CID 118602590) has the molecular formula C36H22N2S and a molecular weight of 514.65 g/mol. Its IUPAC name is 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene.

Molecular Properties

Compound Name5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
PubChem CID118602590
Molecular FormulaC36H22N2S
Molecular Weight514.65 g/mol
Exact Mass514.15
IUPAC Name5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4sc32)cc1
InChIInChI=1S/C36H22N2S/c1-3-12-24(13-4-1)37-31-18-10-9-17-29(31)32-30-22-21-28-27-20-19-23-11-7-8-16-26(23)33(27)38(25-14-5-2-6-15-25)34(28)35(30)39-36(32)37/h1-22H
InChIKeyAECVKZGYJLXTHU-UHFFFAOYSA-N
XLogP10.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 155061503
5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602345
9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465493
3,24-bis(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 146253558
9-(4-dibenzothiophen-4-ylphenyl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126580112
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602452
18-(2,6-dipyridin-2-yl-4-pyridinyl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134183972
9-phenyl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 174363945
15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079
24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 174363311

Frequently Asked Questions

What is the IUPAC name of 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The IUPAC name of 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene (CID 118602590) is 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene.
What is the SMILES notation for 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The canonical SMILES for 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene is c1ccc(-n2c3ccccc3c3c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4sc32)cc1.
What is the InChIKey of 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The InChIKey is AECVKZGYJLXTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2S/c1-3-12-24(13-4-1)37-31-18-10-9-17-29(31)32-30-22-21-28-27-20-19-23-11-7-8-16-26(23)33(27)38(25-14-5-2-6-15-25)34(28)35(30)39-36(32)37/h1-22H.
What are the key properties of 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene has a molecular weight of 514.65 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene is sourced from PubChem (CID 118602590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).