2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

C43H25NOS — CID 135139932

IUPAC2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C43H25NOS/c1-5-19-36-28(11-1)30-14-10-18-34-41(30)44(36)37-20-6-3-16-32(37)43(34)33-17-4-7-21-38(33)45-39-24-23-26(25-35(39)43)27-13-9-15-31-29-12-2-8-22-40(29)46-42(27)31/h1-25H
InChIKeyYMXIBEQCWZICAH-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.62
Rot. Bonds1

About 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (PubChem CID 135139932) has the molecular formula C43H25NOS and a molecular weight of 603.75 g/mol. Its IUPAC name is 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

Molecular Properties

Compound Name2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
PubChem CID135139932
Molecular FormulaC43H25NOS
Molecular Weight603.75 g/mol
Exact Mass603.17
IUPAC Name2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C43H25NOS/c1-5-19-36-28(11-1)30-14-10-18-34-41(30)44(36)37-20-6-3-16-32(37)43(34)33-17-4-7-21-38(33)45-39-24-23-26(25-35(39)43)27-13-9-15-31-29-12-2-8-22-40(29)46-42(27)31/h1-25H
InChIKeyYMXIBEQCWZICAH-UHFFFAOYSA-N
XLogP11.62
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The IUPAC name of 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (CID 135139932) is 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].
What is the SMILES notation for 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The canonical SMILES for 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is c1ccc2c(c1)Oc1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The InChIKey is YMXIBEQCWZICAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NOS/c1-5-19-36-28(11-1)30-14-10-18-34-41(30)44(36)37-20-6-3-16-32(37)43(34)33-17-4-7-21-38(33)45-39-24-23-26(25-35(39)43)27-13-9-15-31-29-12-2-8-22-40(29)46-42(27)31/h1-25H.
What are the key properties of 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] has a molecular weight of 603.75 g/mol, XLogP of 11.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-dibenzothiophen-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is sourced from PubChem (CID 135139932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).