11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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

C96H55N6S2- — CID 163492485

IUPAC11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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
SMILESC1=CC(c2ccccc2)[N-]c2c1c(-c1ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)nc(-c7cc9ccccc9c9ccccc79)c7sc9ccccc9c78)c6)nc5c4n3)cc1)cc1ccc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)nc21
InChIInChI=1S/C96H55N6S2/c1-2-15-56(16-3-1)81-48-44-72-76(52-68-42-47-80(98-91(68)93(72)100-81)58-33-35-61(36-34-58)92-95-88(75-26-11-13-28-86(75)103-95)78-50-63-17-4-5-18-64(63)53-84(78)101-92)55-29-31-57(32-30-55)79-45-40-59-37-38-60-41-46-82(99-90(60)89(59)97-79)67-21-14-20-62(49-67)65-39-43-73-83(54-65)102-94(96-87(73)74-25-10-12-27-85(74)104-96)77-51-66-19-6-7-22-69(66)70-23-8-9-24-71(70)77/h1-54,81H/q-1
InChIKeyCNVOSPQDXZSNTK-UHFFFAOYSA-N
MW1356.67 g/mol
LogP27.07
Rot. Bonds8

About 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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

11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 (PubChem CID 163492485) has the molecular formula C96H55N6S2- and a molecular weight of 1356.67 g/mol. Its IUPAC name is 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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.

Molecular Properties

Compound Name11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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
PubChem CID163492485
Molecular FormulaC96H55N6S2-
Molecular Weight1356.67 g/mol
Exact Mass1355.39
IUPAC Name11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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
SMILESC1=CC(c2ccccc2)[N-]c2c1c(-c1ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)nc(-c7cc9ccccc9c9ccccc79)c7sc9ccccc9c78)c6)nc5c4n3)cc1)cc1ccc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)nc21
InChIInChI=1S/C96H55N6S2/c1-2-15-56(16-3-1)81-48-44-72-76(52-68-42-47-80(98-91(68)93(72)100-81)58-33-35-61(36-34-58)92-95-88(75-26-11-13-28-86(75)103-95)78-50-63-17-4-5-18-64(63)53-84(78)101-92)55-29-31-57(32-30-55)79-45-40-59-37-38-60-41-46-82(99-90(60)89(59)97-79)67-21-14-20-62(49-67)65-39-43-73-83(54-65)102-94(96-87(73)74-25-10-12-27-85(74)104-96)77-51-66-19-6-7-22-69(66)70-23-8-9-24-71(70)77/h1-54,81H/q-1
InChIKeyCNVOSPQDXZSNTK-UHFFFAOYSA-N
XLogP27.07
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.67
LogP ≤ 527.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 with MolForge

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Related Compounds

3-phenyl-6-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-[3-[9-[4-[4-[10-[3-[9-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinolin-6-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]triphenylen-2-yl]-[1]benzothiolo[2,3-c]quinolin-6-yl]phenyl]-2H-1,10-phenanthrolin-1-id-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163858378
11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 163830798
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]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 162703489
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 158537399
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
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
CID 162044722
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
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
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
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
1,2,4-triphenyl-7-(9-phenyl-1,10-phenanthrolin-2-yl)thieno[2,3-c]quinoline
CID 164716656
3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157078508

Frequently Asked Questions

What is the IUPAC name of 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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?
The IUPAC name of 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 163492485) is 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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.
What is the SMILES notation for 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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?
The canonical SMILES for 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 is C1=CC(c2ccccc2)[N-]c2c1c(-c1ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)nc(-c7cc9ccccc9c9ccccc79)c7sc9ccccc9c78)c6)nc5c4n3)cc1)cc1ccc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)nc21.
What is the InChIKey of 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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?
The InChIKey is CNVOSPQDXZSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H55N6S2/c1-2-15-56(16-3-1)81-48-44-72-76(52-68-42-47-80(98-91(68)93(72)100-81)58-33-35-61(36-34-58)92-95-88(75-26-11-13-28-86(75)103-95)78-50-63-17-4-5-18-64(63)53-84(78)101-92)55-29-31-57(32-30-55)79-45-40-59-37-38-60-41-46-82(99-90(60)89(59)97-79)67-21-14-20-62(49-67)65-39-43-73-83(54-65)102-94(96-87(73)74-25-10-12-27-85(74)104-96)77-51-66-19-6-7-22-69(66)70-23-8-9-24-71(70)77/h1-54,81H/q-1.
What are the key properties of 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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?
11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 has a molecular weight of 1356.67 g/mol, XLogP of 27.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-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 is sourced from PubChem (CID 163492485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).