4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline

C44H24N2OS — CID 164721676

IUPAC4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1
InChIInChI=1S/C44H24N2OS/c1-4-13-36-33(9-1)42(35-12-7-11-32-29-8-3-6-15-39(29)48-43(32)35)46-44(45-36)27-19-20-28-26(24-27)17-16-25-18-21-31-30(40(25)28)22-23-38-41(31)34-10-2-5-14-37(34)47-38/h1-24H
InChIKeyLETNDMREBIPAID-UHFFFAOYSA-N
MW628.76 g/mol
LogP12.69
Rot. Bonds2

About 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline

4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline (PubChem CID 164721676) has the molecular formula C44H24N2OS and a molecular weight of 628.76 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline
PubChem CID164721676
Molecular FormulaC44H24N2OS
Molecular Weight628.76 g/mol
Exact Mass628.16
IUPAC Name4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1
InChIInChI=1S/C44H24N2OS/c1-4-13-36-33(9-1)42(35-12-7-11-32-29-8-3-6-15-39(29)48-43(32)35)46-44(45-36)27-19-20-28-26(24-27)17-16-25-18-21-31-30(40(25)28)22-23-38-41(31)34-10-2-5-14-37(34)47-38/h1-24H
InChIKeyLETNDMREBIPAID-UHFFFAOYSA-N
XLogP12.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline with MolForge

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Related Compounds

2-dibenzofuran-2-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)-6-phenyl-1,3,5-triazine
CID 161458605
2-naphtho[2,1-b][1]benzofuran-3-yl-4-phenylquinazoline
CID 155473673
2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-4-phenylquinazoline;2-(18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-4-phenylquinazoline;4-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline
CID 164998343
2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine
CID 164721596
2,4-diphenyl-6-[3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165060528
2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 164721487
2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165051429
2-dibenzofuran-3-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268751
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787330
2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine
CID 164721685
2-(4-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743049

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline?
The IUPAC name of 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline (CID 164721676) is 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline is c1ccc2c(-c3cccc4c3sc3ccccc34)nc(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline?
The InChIKey is LETNDMREBIPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2OS/c1-4-13-36-33(9-1)42(35-12-7-11-32-29-8-3-6-15-39(29)48-43(32)35)46-44(45-36)27-19-20-28-26(24-27)17-16-25-18-21-31-30(40(25)28)22-23-38-41(31)34-10-2-5-14-37(34)47-38/h1-24H.
What are the key properties of 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline?
4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline has a molecular weight of 628.76 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinazoline is sourced from PubChem (CID 164721676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).