26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

C43H26N2S — CID 58037540

IUPAC26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7ccccc7c6n54)cc3)s2)cc1
InChIInChI=1S/C43H26N2S/c1-2-10-28(11-3-1)39-24-25-40(46-39)29-20-18-27(19-21-29)30-22-23-38-37(26-30)33-14-6-9-17-36(33)43-44-41-34-15-7-4-12-31(34)32-13-5-8-16-35(32)42(41)45(38)43/h1-26H
InChIKeyISVJMZLBKNNPKK-UHFFFAOYSA-N
MW602.76 g/mol
LogP12.16
Rot. Bonds3

About 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 58037540) has the molecular formula C43H26N2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
PubChem CID58037540
Molecular FormulaC43H26N2S
Molecular Weight602.76 g/mol
Exact Mass602.18
IUPAC Name26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7ccccc7c6n54)cc3)s2)cc1
InChIInChI=1S/C43H26N2S/c1-2-10-28(11-3-1)39-24-25-40(46-39)29-20-18-27(19-21-29)30-22-23-38-37(26-30)33-14-6-9-17-36(33)43-44-41-34-15-7-4-12-31(34)32-13-5-8-16-35(32)42(41)45(38)43/h1-26H
InChIKeyISVJMZLBKNNPKK-UHFFFAOYSA-N
XLogP12.16
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (CID 58037540) is 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7ccccc7c6n54)cc3)s2)cc1.
What is the InChIKey of 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is ISVJMZLBKNNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S/c1-2-10-28(11-3-1)39-24-25-40(46-39)29-20-18-27(19-21-29)30-22-23-38-37(26-30)33-14-6-9-17-36(33)43-44-41-34-15-7-4-12-31(34)32-13-5-8-16-35(32)42(41)45(38)43/h1-26H.
What are the key properties of 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 602.76 g/mol, XLogP of 12.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[4-(5-phenylthiophen-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 58037540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).