10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene

C45H27N3S — CID 161409669

IUPAC10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc5nc(n4)c4cccc6sc7ccc(cc7c64)c4ccccc4c4cccc5c4)c3)c2)cc1
InChIInChI=1S/C45H27N3S/c1-2-10-28(11-3-1)29-12-6-13-30(24-29)31-14-7-16-34(25-31)43-46-44-35-17-8-15-32(26-35)36-18-4-5-19-37(36)33-22-23-40-39(27-33)42-38(45(47-43)48-44)20-9-21-41(42)49-40/h1-27H
InChIKeyKIRWGWNIHCHHIY-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.42
Rot. Bonds3

About 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene

10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene (PubChem CID 161409669) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene.

Molecular Properties

Compound Name10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene
PubChem CID161409669
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene
SMILESc1ccc(-c2cccc(-c3cccc(-c4nc5nc(n4)c4cccc6sc7ccc(cc7c64)c4ccccc4c4cccc5c4)c3)c2)cc1
InChIInChI=1S/C45H27N3S/c1-2-10-28(11-3-1)29-12-6-13-30(24-29)31-14-7-16-34(25-31)43-46-44-35-17-8-15-32(26-35)36-18-4-5-19-37(36)33-22-23-40-39(27-33)42-38(45(47-43)48-44)20-9-21-41(42)49-40/h1-27H
InChIKeyKIRWGWNIHCHHIY-UHFFFAOYSA-N
XLogP12.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene?
The IUPAC name of 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene (CID 161409669) is 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene.
What is the SMILES notation for 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene?
The canonical SMILES for 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene is c1ccc(-c2cccc(-c3cccc(-c4nc5nc(n4)c4cccc6sc7ccc(cc7c64)c4ccccc4c4cccc5c4)c3)c2)cc1.
What is the InChIKey of 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene?
The InChIKey is KIRWGWNIHCHHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-10-28(11-3-1)29-12-6-13-30(24-29)31-14-7-16-34(25-31)43-46-44-35-17-8-15-32(26-35)36-18-4-5-19-37(36)33-22-23-40-39(27-33)42-38(45(47-43)48-44)20-9-21-41(42)49-40/h1-27H.
What are the key properties of 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene?
10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene has a molecular weight of 641.80 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-phenylphenyl)phenyl]-29-thia-9,11,31-triazaheptacyclo[22.3.1.13,27.18,12.113,17.02,7.018,23]hentriaconta-1(27),2(7),3,5,8,10,12(31),13,15,17(30),18,20,22,24(28),25-pentadecaene is sourced from PubChem (CID 161409669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).