23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

C71H44N2S — CID 121340509

IUPAC23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccccc7c6cc54)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C71H44N2S/c1-4-14-45(15-5-1)48-24-28-50(29-25-48)66-41-55(42-67(72-66)51-30-26-49(27-31-51)46-16-6-2-7-17-46)73-68-36-33-52(47-18-8-3-9-19-47)39-63(68)64-43-61-60-38-53(54-34-37-71-65(40-54)59-22-12-13-23-70(59)74-71)32-35-58(60)56-20-10-11-21-57(56)62(61)44-69(64)73/h1-44H
InChIKeyOAIBGFLVLMRKCK-UHFFFAOYSA-N
MW957.21 g/mol
LogP20.01
Rot. Bonds7

About 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340509) has the molecular formula C71H44N2S and a molecular weight of 957.21 g/mol. Its IUPAC name is 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
PubChem CID121340509
Molecular FormulaC71H44N2S
Molecular Weight957.21 g/mol
Exact Mass956.32
IUPAC Name23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccccc7c6cc54)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C71H44N2S/c1-4-14-45(15-5-1)48-24-28-50(29-25-48)66-41-55(42-67(72-66)51-30-26-49(27-31-51)46-16-6-2-7-17-46)73-68-36-33-52(47-18-8-3-9-19-47)39-63(68)64-43-61-60-38-53(54-34-37-71-65(40-54)59-22-12-13-23-70(59)74-71)32-35-58(60)56-20-10-11-21-57(56)62(61)44-69(64)73/h1-44H
InChIKeyOAIBGFLVLMRKCK-UHFFFAOYSA-N
XLogP20.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.21
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

23-(2,6-diphenyl-4-pyridinyl)-10-naphthalen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340489
9-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)-5-triphenylen-2-ylphenyl]carbazole
CID 139500820
10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324813
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255
3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 90211436
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenyl-2-pyridinyl)carbazole
CID 118014177
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)carbazole;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-3-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)carbazole;9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-3-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)carbazole
CID 157308246

Frequently Asked Questions

What is the IUPAC name of 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (CID 121340509) is 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is c1ccc(-c2ccc(-c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc6c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc7c7ccccc7c6cc54)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The InChIKey is OAIBGFLVLMRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N2S/c1-4-14-45(15-5-1)48-24-28-50(29-25-48)66-41-55(42-67(72-66)51-30-26-49(27-31-51)46-16-6-2-7-17-46)73-68-36-33-52(47-18-8-3-9-19-47)39-63(68)64-43-61-60-38-53(54-34-37-71-65(40-54)59-22-12-13-23-70(59)74-71)32-35-58(60)56-20-10-11-21-57(56)62(61)44-69(64)73/h1-44H.
What are the key properties of 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene has a molecular weight of 957.21 g/mol, XLogP of 20.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).