10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C48H29NS — CID 154950979

IUPAC10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc4cc5c(cc4c4ccccc34)c3ccccc3n5-c3ccc4c(c3)sc3cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C48H29NS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)41-25-35-26-46-43(29-42(35)38-15-7-6-14-37(38)41)39-16-8-9-17-45(39)49(46)36-22-23-40-44-24-33-12-4-5-13-34(33)27-47(44)50-48(40)28-36/h1-29H
InChIKeyUMHHXTVBAJSGLI-UHFFFAOYSA-N
MW651.83 g/mol
LogP13.95
Rot. Bonds3

About 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 154950979) has the molecular formula C48H29NS and a molecular weight of 651.83 g/mol. Its IUPAC name is 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID154950979
Molecular FormulaC48H29NS
Molecular Weight651.83 g/mol
Exact Mass651.20
IUPAC Name10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2ccc(-c3cc4cc5c(cc4c4ccccc34)c3ccccc3n5-c3ccc4c(c3)sc3cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C48H29NS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)41-25-35-26-46-43(29-42(35)38-15-7-6-14-37(38)41)39-16-8-9-17-45(39)49(46)36-22-23-40-44-24-33-12-4-5-13-34(33)27-47(44)50-48(40)28-36/h1-29H
InChIKeyUMHHXTVBAJSGLI-UHFFFAOYSA-N
XLogP13.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 154950979) is 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2ccc(-c3cc4cc5c(cc4c4ccccc34)c3ccccc3n5-c3ccc4c(c3)sc3cc5ccccc5cc34)cc2)cc1.
What is the InChIKey of 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is UMHHXTVBAJSGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29NS/c1-2-10-30(11-3-1)31-18-20-32(21-19-31)41-25-35-26-46-43(29-42(35)38-15-7-6-14-37(38)41)39-16-8-9-17-45(39)49(46)36-22-23-40-44-24-33-12-4-5-13-34(33)27-47(44)50-48(40)28-36/h1-29H.
What are the key properties of 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 651.83 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-naphtho[2,3-b][1]benzothiol-3-yl-15-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 154950979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).