5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

C46H29N2OPS — CID 122486688

IUPAC5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cc1P3(=O)c1ccccc1
InChIInChI=1S/C46H29N2OPS/c1-28-47-38-19-11-20-40-46(38)48(28)39-25-23-29(26-41(39)50(40,49)31-12-3-2-4-13-31)44-34-15-5-7-17-36(34)45(37-18-8-6-16-35(37)44)30-22-24-33-32-14-9-10-21-42(32)51-43(33)27-30/h2-27H,1H3
InChIKeyGKMCMDXMLCQIAK-UHFFFAOYSA-N
MW688.79 g/mol
LogP11.30
Rot. Bonds3

About 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122486688) has the molecular formula C46H29N2OPS and a molecular weight of 688.79 g/mol. Its IUPAC name is 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

Compound Name5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
PubChem CID122486688
Molecular FormulaC46H29N2OPS
Molecular Weight688.79 g/mol
Exact Mass688.17
IUPAC Name5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cc1P3(=O)c1ccccc1
InChIInChI=1S/C46H29N2OPS/c1-28-47-38-19-11-20-40-46(38)48(28)39-25-23-29(26-41(39)50(40,49)31-12-3-2-4-13-31)44-34-15-5-7-17-36(34)45(37-18-8-6-16-35(37)44)30-22-24-33-32-14-9-10-21-42(32)51-43(33)27-30/h2-27H,1H3
InChIKeyGKMCMDXMLCQIAK-UHFFFAOYSA-N
XLogP11.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(10-dibenzothiophen-3-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486842
15-methyl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486677
15-methyl-5-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486691
3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122487000
15-ethyl-8-phenyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486748
5-(10-phenanthren-2-ylanthracen-9-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486787
15-methyl-5,8-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-8-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-8-phenyl-5-pyridin-4-yl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 161238852
15-ethyl-8-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486737
8,15-diphenyl-5-(6-phenylnaphthalen-2-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486806
5-benzo[h]quinolin-5-yl-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-5-phenanthren-9-yl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-5-(4-phenanthren-9-ylphenyl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 159836448
15-ethyl-4-(10-naphthalen-1-ylanthracen-9-yl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486944
4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile
CID 138723396

Frequently Asked Questions

What is the IUPAC name of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?
The IUPAC name of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (CID 122486688) is 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.
What is the SMILES notation for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?
The canonical SMILES for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cc1P3(=O)c1ccccc1.
What is the InChIKey of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?
The InChIKey is GKMCMDXMLCQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N2OPS/c1-28-47-38-19-11-20-40-46(38)48(28)39-25-23-29(26-41(39)50(40,49)31-12-3-2-4-13-31)44-34-15-5-7-17-36(34)45(37-18-8-6-16-35(37)44)30-22-24-33-32-14-9-10-21-42(32)51-43(33)27-30/h2-27H,1H3.
What are the key properties of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 688.79 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).