22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene

C45H25N7S — CID 130398122

IUPAC22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene
SMILESc1ccc(-c2ccnc(-n3c4ccccc4c4c5ccccc5c5sc6cc7c(cc6c5c43)c3cccnc3n7-c3ccc4ncccc4n3)n2)cc1
InChIInChI=1S/C45H25N7S/c1-2-10-26(11-3-1)33-20-23-48-45(50-33)52-36-17-7-6-14-30(36)40-27-12-4-5-13-28(27)43-41(42(40)52)32-24-31-29-15-8-22-47-44(29)51(37(31)25-38(32)53-43)39-19-18-34-35(49-39)16-9-21-46-34/h1-25H
InChIKeyINXIJMWQDUIKFH-UHFFFAOYSA-N
MW695.81 g/mol
LogP11.20
Rot. Bonds3

About 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene

22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene (PubChem CID 130398122) has the molecular formula C45H25N7S and a molecular weight of 695.81 g/mol. Its IUPAC name is 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene.

Molecular Properties

Compound Name22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene
PubChem CID130398122
Molecular FormulaC45H25N7S
Molecular Weight695.81 g/mol
Exact Mass695.19
IUPAC Name22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene
SMILESc1ccc(-c2ccnc(-n3c4ccccc4c4c5ccccc5c5sc6cc7c(cc6c5c43)c3cccnc3n7-c3ccc4ncccc4n3)n2)cc1
InChIInChI=1S/C45H25N7S/c1-2-10-26(11-3-1)33-20-23-48-45(50-33)52-36-17-7-6-14-30(36)40-27-12-4-5-13-28(27)43-41(42(40)52)32-24-31-29-15-8-22-47-44(29)51(37(31)25-38(32)53-43)39-19-18-34-35(49-39)16-9-21-46-34/h1-25H
InChIKeyINXIJMWQDUIKFH-UHFFFAOYSA-N
XLogP11.20
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene?
The IUPAC name of 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene (CID 130398122) is 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene.
What is the SMILES notation for 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene?
The canonical SMILES for 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene is c1ccc(-c2ccnc(-n3c4ccccc4c4c5ccccc5c5sc6cc7c(cc6c5c43)c3cccnc3n7-c3ccc4ncccc4n3)n2)cc1.
What is the InChIKey of 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene?
The InChIKey is INXIJMWQDUIKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N7S/c1-2-10-26(11-3-1)33-20-23-48-45(50-33)52-36-17-7-6-14-30(36)40-27-12-4-5-13-28(27)43-41(42(40)52)32-24-31-29-15-8-22-47-44(29)51(37(31)25-38(32)53-43)39-19-18-34-35(49-39)16-9-21-46-34/h1-25H.
What are the key properties of 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene?
22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene has a molecular weight of 695.81 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(1,5-naphthyridin-2-yl)-3-(4-phenylpyrimidin-2-yl)-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene is sourced from PubChem (CID 130398122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).