12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene

C37H24N2S — CID 153422829

IUPAC12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cc3c(cc2C4)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C37H24N2S/c1-3-11-26(12-4-1)38-32-17-9-7-15-28(32)30-20-24-19-25-21-31-29-16-8-10-18-33(29)39(27-13-5-2-6-14-27)35(31)23-37(25)40-36(24)22-34(30)38/h1-18,20-23H,19H2
InChIKeyWPVAZRRABCOOLK-UHFFFAOYSA-N
MW528.68 g/mol
LogP9.94
Rot. Bonds2

About 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene

12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene (PubChem CID 153422829) has the molecular formula C37H24N2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene.

Molecular Properties

Compound Name12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
PubChem CID153422829
Molecular FormulaC37H24N2S
Molecular Weight528.68 g/mol
Exact Mass528.17
IUPAC Name12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cc3c(cc2C4)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C37H24N2S/c1-3-11-26(12-4-1)38-32-17-9-7-15-28(32)30-20-24-19-25-21-31-29-16-8-10-18-33(29)39(27-13-5-2-6-14-27)35(31)23-37(25)40-36(24)22-34(30)38/h1-18,20-23H,19H2
InChIKeyWPVAZRRABCOOLK-UHFFFAOYSA-N
XLogP9.94
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The IUPAC name of 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene (CID 153422829) is 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene.
What is the SMILES notation for 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The canonical SMILES for 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cc3c(cc2C4)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
The InChIKey is WPVAZRRABCOOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2S/c1-3-11-26(12-4-1)38-32-17-9-7-15-28(32)30-20-24-19-25-21-31-29-16-8-10-18-33(29)39(27-13-5-2-6-14-27)35(31)23-37(25)40-36(24)22-34(30)38/h1-18,20-23H,19H2.
What are the key properties of 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene?
12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene has a molecular weight of 528.68 g/mol, XLogP of 9.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-diphenyl-16-thia-12,20-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),3,5(13),6,8,10,14,17,19(27),21,23,25-dodecaene is sourced from PubChem (CID 153422829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).