24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C46H25N3OS — CID 122605150

IUPAC24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)ccc1nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc(-c3ccc4c(c3)oc3ccccc34)c12
InChIInChI=1S/C46H25N3OS/c1-2-12-28-26(11-1)22-24-35-42(28)43(27-21-23-30-29-13-6-9-19-37(29)50-38(30)25-27)48-46(47-35)49-36-18-8-5-16-33(36)40-31-14-3-4-15-32(31)41-34-17-7-10-20-39(34)51-45(41)44(40)49/h1-25H
InChIKeyXFXZMLMBNDPJOT-UHFFFAOYSA-N
MW667.79 g/mol
LogP12.97
Rot. Bonds2

About 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 122605150) has the molecular formula C46H25N3OS and a molecular weight of 667.79 g/mol. Its IUPAC name is 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID122605150
Molecular FormulaC46H25N3OS
Molecular Weight667.79 g/mol
Exact Mass667.17
IUPAC Name24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)ccc1nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc(-c3ccc4c(c3)oc3ccccc34)c12
InChIInChI=1S/C46H25N3OS/c1-2-12-28-26(11-1)22-24-35-42(28)43(27-21-23-30-29-13-6-9-19-37(29)50-38(30)25-27)48-46(47-35)49-36-18-8-5-16-33(36)40-31-14-3-4-15-32(31)41-34-17-7-10-20-39(34)51-45(41)44(40)49/h1-25H
InChIKeyXFXZMLMBNDPJOT-UHFFFAOYSA-N
XLogP12.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 122605150) is 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc2c(c1)ccc1nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc(-c3ccc4c(c3)oc3ccccc34)c12.
What is the InChIKey of 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is XFXZMLMBNDPJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3OS/c1-2-12-28-26(11-1)22-24-35-42(28)43(27-21-23-30-29-13-6-9-19-37(29)50-38(30)25-27)48-46(47-35)49-36-18-8-5-16-33(36)40-31-14-3-4-15-32(31)41-34-17-7-10-20-39(34)51-45(41)44(40)49/h1-25H.
What are the key properties of 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 667.79 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(1-dibenzofuran-3-ylbenzo[f]quinazolin-3-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 122605150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).