11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C49H29N3S — CID 146489087

IUPAC11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc(-c7nc8ccc9ccccc9c8c8c7sc7ccccc78)cc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C49H29N3S/c1-2-9-33(10-3-1)40-27-25-35-22-23-36-26-28-41(51-47(36)46(35)50-40)34-18-14-30(15-19-34)31-16-20-37(21-17-31)48-49-45(39-12-6-7-13-43(39)53-49)44-38-11-5-4-8-32(38)24-29-42(44)52-48/h1-29H
InChIKeyMBOLODNBKPLVFW-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.52
Rot. Bonds4

About 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 146489087) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID146489087
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc(-c7nc8ccc9ccccc9c8c8c7sc7ccccc78)cc6)cc5)nc4c3n2)cc1
InChIInChI=1S/C49H29N3S/c1-2-9-33(10-3-1)40-27-25-35-22-23-36-26-28-41(51-47(36)46(35)50-40)34-18-14-30(15-19-34)31-16-20-37(21-17-31)48-49-45(39-12-6-7-13-43(39)53-49)44-38-11-5-4-8-32(38)24-29-42(44)52-48/h1-29H
InChIKeyMBOLODNBKPLVFW-UHFFFAOYSA-N
XLogP13.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703329
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 158537399
14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513473
14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-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 146230937
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-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 162703490
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 157406468
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703566
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 146489087) is 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc(-c7nc8ccc9ccccc9c8c8c7sc7ccccc78)cc6)cc5)nc4c3n2)cc1.
What is the InChIKey of 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is MBOLODNBKPLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-9-33(10-3-1)40-27-25-35-22-23-36-26-28-41(51-47(36)46(35)50-40)34-18-14-30(15-19-34)31-16-20-37(21-17-31)48-49-45(39-12-6-7-13-43(39)53-49)44-38-11-5-4-8-32(38)24-29-42(44)52-48/h1-29H.
What are the key properties of 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 691.86 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 146489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).