spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]

C37H21NOS — CID 134351790

IUPACspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]
SMILESc1ccc2c(c1)Oc1c(ccc3c1sc1ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C37H21NOS/c1-5-16-30-22(10-1)24-12-9-15-28-34(24)38(30)31-17-6-3-13-26(31)37(28)27-14-4-7-18-32(27)39-35-29(37)21-20-25-23-11-2-8-19-33(23)40-36(25)35/h1-21H
InChIKeyIPUIKNJOUWSGBW-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.95
Rot. Bonds

About spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]

spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] (PubChem CID 134351790) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene].

Molecular Properties

Compound Namespiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]
PubChem CID134351790
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Namespiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]
SMILESc1ccc2c(c1)Oc1c(ccc3c1sc1ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C37H21NOS/c1-5-16-30-22(10-1)24-12-9-15-28-34(24)38(30)31-17-6-3-13-26(31)37(28)27-14-4-7-18-32(27)39-35-29(37)21-20-25-23-11-2-8-19-33(23)40-36(25)35/h1-21H
InChIKeyIPUIKNJOUWSGBW-UHFFFAOYSA-N
XLogP9.95
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]?
The IUPAC name of spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] (CID 134351790) is spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene].
What is the SMILES notation for spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]?
The canonical SMILES for spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] is c1ccc2c(c1)Oc1c(ccc3c1sc1ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]?
The InChIKey is IPUIKNJOUWSGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c1-5-16-30-22(10-1)24-12-9-15-28-34(24)38(30)31-17-6-3-13-26(31)37(28)27-14-4-7-18-32(27)39-35-29(37)21-20-25-23-11-2-8-19-33(23)40-36(25)35/h1-21H.
What are the key properties of spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene]?
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] has a molecular weight of 527.65 g/mol, XLogP of 9.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-[1]benzothiolo[3,2-c]xanthene] is sourced from PubChem (CID 134351790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).