1'-dibenzothiophen-2-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'-fluorene]

C43H25NS — CID 140910417

IUPAC1'-dibenzothiophen-2-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'-fluorene]
SMILESc1ccc2c(c1)-c1cccc(-c3ccc4sc5ccccc5c4c3)c1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C43H25NS/c1-4-17-34-28(11-1)31-15-9-14-27(26-23-24-40-33(25-26)30-13-3-8-22-39(30)45-40)41(31)43(34)35-18-5-7-21-38(35)44-37-20-6-2-12-29(37)32-16-10-19-36(43)42(32)44/h1-25H
InChIKeyFVAVGDZUXDFLRF-UHFFFAOYSA-N
MW587.75 g/mol
LogP11.50
Rot. Bonds1

About 1'-dibenzothiophen-2-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'-fluorene]

1'-dibenzothiophen-2-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'-fluorene] (PubChem CID 140910417) has the molecular formula C43H25NS and a molecular weight of 587.75 g/mol. Its IUPAC name is 1'-dibenzothiophen-2-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'-fluorene].

Molecular Properties

Compound Name1'-dibenzothiophen-2-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'-fluorene]
PubChem CID140910417
Molecular FormulaC43H25NS
Molecular Weight587.75 g/mol
Exact Mass587.17
IUPAC Name1'-dibenzothiophen-2-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'-fluorene]
SMILESc1ccc2c(c1)-c1cccc(-c3ccc4sc5ccccc5c4c3)c1C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C43H25NS/c1-4-17-34-28(11-1)31-15-9-14-27(26-23-24-40-33(25-26)30-13-3-8-22-39(30)45-40)41(31)43(34)35-18-5-7-21-38(35)44-37-20-6-2-12-29(37)32-16-10-19-36(43)42(32)44/h1-25H
InChIKeyFVAVGDZUXDFLRF-UHFFFAOYSA-N
XLogP11.50
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-dibenzothiophen-2-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'-fluorene] with MolForge

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Related Compounds

1'-(4-carbazol-9-ylphenyl)spiro[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'-fluorene]
CID 135293779
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
ethane;spiro[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'-fluorene]
CID 158101812
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351794
2-phenyl-5-spiro[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'-fluorene]-3'-yl-1,3,4-thiadiazole
CID 166995832
9-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole
CID 171736760
3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]
CID 146520109
1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140251
N-(4-dibenzothiophen-2-ylphenyl)-N-(7,7-diphenylbenzo[g]fluoren-9-yl)spiro[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'-fluorene]-2'-amine
CID 135167875
2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-1-yldibenzothiophene
CID 134528286
3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[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'-fluorene]
CID 142481686
2'-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-yl]spiro[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'-fluorene]
CID 146669947

Frequently Asked Questions

What is the IUPAC name of 1'-dibenzothiophen-2-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'-fluorene]?
The IUPAC name of 1'-dibenzothiophen-2-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'-fluorene] (CID 140910417) is 1'-dibenzothiophen-2-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'-fluorene].
What is the SMILES notation for 1'-dibenzothiophen-2-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'-fluorene]?
The canonical SMILES for 1'-dibenzothiophen-2-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'-fluorene] is c1ccc2c(c1)-c1cccc(-c3ccc4sc5ccccc5c4c3)c1C21c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 1'-dibenzothiophen-2-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'-fluorene]?
The InChIKey is FVAVGDZUXDFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS/c1-4-17-34-28(11-1)31-15-9-14-27(26-23-24-40-33(25-26)30-13-3-8-22-39(30)45-40)41(31)43(34)35-18-5-7-21-38(35)44-37-20-6-2-12-29(37)32-16-10-19-36(43)42(32)44/h1-25H.
What are the key properties of 1'-dibenzothiophen-2-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'-fluorene]?
1'-dibenzothiophen-2-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'-fluorene] has a molecular weight of 587.75 g/mol, XLogP of 11.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-dibenzothiophen-2-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'-fluorene] is sourced from PubChem (CID 140910417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).