29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene

C42H22N4OS — CID 130382022

IUPAC29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5c6ccccc6[nH]c5c5ccc6cc7oc8ccccc8c7c3c6c54)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C42H22N4OS/c1-2-10-22(11-3-1)41-44-38-26-14-6-9-17-33(26)48-40(38)42(45-41)46-30-21-28-24-12-4-7-15-29(24)43-37(28)27-19-18-23-20-32-36(39(46)34(23)35(27)30)25-13-5-8-16-31(25)47-32/h1-21,43H
InChIKeyFPRBJKRDBXTZBN-UHFFFAOYSA-N
MW630.73 g/mol
LogP11.73
Rot. Bonds2

About 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene

29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene (PubChem CID 130382022) has the molecular formula C42H22N4OS and a molecular weight of 630.73 g/mol. Its IUPAC name is 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene
PubChem CID130382022
Molecular FormulaC42H22N4OS
Molecular Weight630.73 g/mol
Exact Mass630.15
IUPAC Name29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5c6ccccc6[nH]c5c5ccc6cc7oc8ccccc8c7c3c6c54)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C42H22N4OS/c1-2-10-22(11-3-1)41-44-38-26-14-6-9-17-33(26)48-40(38)42(45-41)46-30-21-28-24-12-4-7-15-29(24)43-37(28)27-19-18-23-20-32-36(39(46)34(23)35(27)30)25-13-5-8-16-31(25)47-32/h1-21,43H
InChIKeyFPRBJKRDBXTZBN-UHFFFAOYSA-N
XLogP11.73
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene?
The IUPAC name of 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene (CID 130382022) is 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene is c1ccc(-c2nc(-n3c4cc5c6ccccc6[nH]c5c5ccc6cc7oc8ccccc8c7c3c6c54)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene?
The InChIKey is FPRBJKRDBXTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4OS/c1-2-10-22(11-3-1)41-44-38-26-14-6-9-17-33(26)48-40(38)42(45-41)46-30-21-28-24-12-4-7-15-29(24)43-37(28)27-19-18-23-20-32-36(39(46)34(23)35(27)30)25-13-5-8-16-31(25)47-32/h1-21,43H.
What are the key properties of 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene?
29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene has a molecular weight of 630.73 g/mol, XLogP of 11.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 130382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).