11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol

C50H26F2N4O3S — CID 142461147

IUPAC11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol
SMILESOc1cc(F)cc2c1N1c3ccc(F)cc3Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc(c31)O2
InChIInChI=1S/C50H26F2N4O3S/c51-28-17-19-39-41(24-28)58-42-21-27(22-43-48(42)56(39)47-40(57)23-29(52)25-44(47)59-43)26-16-18-38-35(20-26)30-8-2-5-14-37(30)55(38)50-53-36-13-4-1-10-33(36)46(54-50)34-12-7-11-32-31-9-3-6-15-45(31)60-49(32)34/h1-25,57H
InChIKeyLLBBWNLMAWMOLO-UHFFFAOYSA-N
MW800.85 g/mol
LogP14.09
Rot. Bonds3

About 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol

11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol (PubChem CID 142461147) has the molecular formula C50H26F2N4O3S and a molecular weight of 800.85 g/mol. Its IUPAC name is 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol.

Molecular Properties

Compound Name11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol
PubChem CID142461147
Molecular FormulaC50H26F2N4O3S
Molecular Weight800.85 g/mol
Exact Mass800.17
IUPAC Name11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol
SMILESOc1cc(F)cc2c1N1c3ccc(F)cc3Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc(c31)O2
InChIInChI=1S/C50H26F2N4O3S/c51-28-17-19-39-41(24-28)58-42-21-27(22-43-48(42)56(39)47-40(57)23-29(52)25-44(47)59-43)26-16-18-38-35(20-26)30-8-2-5-14-37(30)55(38)50-53-36-13-4-1-10-33(36)46(54-50)34-12-7-11-32-31-9-3-6-15-45(31)60-49(32)34/h1-25,57H
InChIKeyLLBBWNLMAWMOLO-UHFFFAOYSA-N
XLogP14.09
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol?
The IUPAC name of 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol (CID 142461147) is 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol.
What is the SMILES notation for 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol?
The canonical SMILES for 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol is Oc1cc(F)cc2c1N1c3ccc(F)cc3Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc(c31)O2.
What is the InChIKey of 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol?
The InChIKey is LLBBWNLMAWMOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F2N4O3S/c51-28-17-19-39-41(24-28)58-42-21-27(22-43-48(42)56(39)47-40(57)23-29(52)25-44(47)59-43)26-16-18-38-35(20-26)30-8-2-5-14-37(30)55(38)50-53-36-13-4-1-10-33(36)46(54-50)34-12-7-11-32-31-9-3-6-15-45(31)60-49(32)34/h1-25,57H.
What are the key properties of 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol?
11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol has a molecular weight of 800.85 g/mol, XLogP of 14.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-5,17-difluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-3-ol is sourced from PubChem (CID 142461147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).