18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C55H33N3S — CID 129119534

IUPAC18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C55H33N3S/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H
InChIKeyVZUPKESJVRXNFQ-UHFFFAOYSA-N
MW767.96 g/mol
LogP15.19
Rot. Bonds5

About 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 129119534) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID129119534
Molecular FormulaC55H33N3S
Molecular Weight767.96 g/mol
Exact Mass767.24
IUPAC Name18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C55H33N3S/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H
InChIKeyVZUPKESJVRXNFQ-UHFFFAOYSA-N
XLogP15.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119586
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123862
14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123406
14-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-15,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 146319323
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123355
14-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123648
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123339
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123822
14-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123496
14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123475

Frequently Asked Questions

What is the IUPAC name of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 129119534) is 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1.
What is the InChIKey of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is VZUPKESJVRXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-2-12-34(13-3-1)54-48-25-24-46-41-16-8-9-21-50(41)59-55(46)53(48)47-23-22-35(31-49(47)58-54)51-42-17-4-6-19-44(42)52(45-20-7-5-18-43(45)51)40-29-38(36-14-10-26-56-32-36)28-39(30-40)37-15-11-27-57-33-37/h1-33H.
What are the key properties of 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 767.96 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 129119534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).