18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C54H32N2S — CID 118634476

IUPAC18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5sc4c4c(c5ccccc5n4-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c32)cc1
InChIInChI=1S/C54H32N2S/c1-2-19-34(20-3-1)55-44-30-13-10-26-41(44)48-49-43-28-12-15-32-46(43)57-54(49)53-50(52(48)55)42-27-11-14-31-45(42)56(53)51-39-24-8-6-22-37(39)47(38-23-7-9-25-40(38)51)36-29-16-18-33-17-4-5-21-35(33)36/h1-32H
InChIKeyBKPGQOAPQTVSOG-UHFFFAOYSA-N
MW740.93 g/mol
LogP15.38
Rot. Bonds3

About 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634476) has the molecular formula C54H32N2S and a molecular weight of 740.93 g/mol. Its IUPAC name is 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634476
Molecular FormulaC54H32N2S
Molecular Weight740.93 g/mol
Exact Mass740.23
IUPAC Name18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5sc4c4c(c5ccccc5n4-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c32)cc1
InChIInChI=1S/C54H32N2S/c1-2-19-34(20-3-1)55-44-30-13-10-26-41(44)48-49-43-28-12-15-32-46(43)57-54(49)53-50(52(48)55)42-27-11-14-31-45(42)56(53)51-39-24-8-6-22-37(39)47(38-23-7-9-25-40(38)51)36-29-16-18-33-17-4-5-21-35(33)36/h1-32H
InChIKeyBKPGQOAPQTVSOG-UHFFFAOYSA-N
XLogP15.38
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
1-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 167187306
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635079
10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
CID 166872391
9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 166872665
9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634998
21-phenyl-9-pyridin-2-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635006
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
12-(3-phenanthren-3-ylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359061
12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359112

Frequently Asked Questions

What is the IUPAC name of 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634476) is 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5sc4c4c(c5ccccc5n4-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c32)cc1.
What is the InChIKey of 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is BKPGQOAPQTVSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S/c1-2-19-34(20-3-1)55-44-30-13-10-26-41(44)48-49-43-28-12-15-32-46(43)57-54(49)53-50(52(48)55)42-27-11-14-31-45(42)56(53)51-39-24-8-6-22-37(39)47(38-23-7-9-25-40(38)51)36-29-16-18-33-17-4-5-21-35(33)36/h1-32H.
What are the key properties of 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 740.93 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).