9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C32H19NS — CID 118535677

IUPAC9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1[nH]c3cc(-c4ccc5sc6ccccc6c5c4)c4ccccc4c3c12
InChIInChI=1S/C32H19NS/c1-2-8-21-19(7-1)13-15-27-31(21)32-24-11-4-3-9-22(24)25(18-28(32)33-27)20-14-16-30-26(17-20)23-10-5-6-12-29(23)34-30/h1-18,33H
InChIKeyDVJKOAFIWHKRTQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP9.66
Rot. Bonds1

About 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 118535677) has the molecular formula C32H19NS and a molecular weight of 449.58 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID118535677
Molecular FormulaC32H19NS
Molecular Weight449.58 g/mol
Exact Mass449.12
IUPAC Name9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1[nH]c3cc(-c4ccc5sc6ccccc6c5c4)c4ccccc4c3c12
InChIInChI=1S/C32H19NS/c1-2-8-21-19(7-1)13-15-27-31(21)32-24-11-4-3-9-22(24)25(18-28(32)33-27)20-14-16-30-26(17-20)23-10-5-6-12-29(23)34-30/h1-18,33H
InChIKeyDVJKOAFIWHKRTQ-UHFFFAOYSA-N
XLogP9.66
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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8-(5-dibenzothiophen-3-ylnaphthalen-1-yl)-7H-benzo[c]carbazole
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CID 138665918
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
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3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
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5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 170094649
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 118535677) is 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)ccc1[nH]c3cc(-c4ccc5sc6ccccc6c5c4)c4ccccc4c3c12.
What is the InChIKey of 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is DVJKOAFIWHKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NS/c1-2-8-21-19(7-1)13-15-27-31(21)32-24-11-4-3-9-22(24)25(18-28(32)33-27)20-14-16-30-26(17-20)23-10-5-6-12-29(23)34-30/h1-18,33H.
What are the key properties of 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 449.58 g/mol, XLogP of 9.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 118535677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).