9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole

C70H41NS — CID 154595823

IUPAC9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc7sc8cc9c%10ccccc%10c%10ccccc%10c9cc8c7c6)c6ccccc56)c5ccccc45)ccc32)cc1
InChIInChI=1S/C70H41NS/c1-2-18-44(19-3-1)71-63-33-17-16-24-49(63)60-38-42(34-36-64(60)71)67-50-25-8-12-29-54(50)69(55-30-13-9-26-51(55)67)70-56-31-14-10-27-52(56)68(53-28-11-15-32-57(53)70)43-35-37-65-61(39-43)62-40-58-47-22-6-4-20-45(47)46-21-5-7-23-48(46)59(58)41-66(62)72-65/h1-41H
InChIKeyWCPIBBKLMLQFPH-UHFFFAOYSA-N
MW928.17 g/mol
LogP20.23
Rot. Bonds4

About 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole

9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole (PubChem CID 154595823) has the molecular formula C70H41NS and a molecular weight of 928.17 g/mol. Its IUPAC name is 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
PubChem CID154595823
Molecular FormulaC70H41NS
Molecular Weight928.17 g/mol
Exact Mass927.30
IUPAC Name9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc7sc8cc9c%10ccccc%10c%10ccccc%10c9cc8c7c6)c6ccccc56)c5ccccc45)ccc32)cc1
InChIInChI=1S/C70H41NS/c1-2-18-44(19-3-1)71-63-33-17-16-24-49(63)60-38-42(34-36-64(60)71)67-50-25-8-12-29-54(50)69(55-30-13-9-26-51(55)67)70-56-31-14-10-27-52(56)68(53-28-11-15-32-57(53)70)43-35-37-65-61(39-43)62-40-58-47-22-6-4-20-45(47)46-21-5-7-23-48(46)59(58)41-66(62)72-65/h1-41H
InChIKeyWCPIBBKLMLQFPH-UHFFFAOYSA-N
XLogP20.23
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.17
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole with MolForge

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Related Compounds

3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
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
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole
CID 118259382
7-phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
CID 134223431

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole?
The IUPAC name of 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole (CID 154595823) is 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccc7sc8cc9c%10ccccc%10c%10ccccc%10c9cc8c7c6)c6ccccc56)c5ccccc45)ccc32)cc1.
What is the InChIKey of 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole?
The InChIKey is WCPIBBKLMLQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41NS/c1-2-18-44(19-3-1)71-63-33-17-16-24-49(63)60-38-42(34-36-64(60)71)67-50-25-8-12-29-54(50)69(55-30-13-9-26-51(55)67)70-56-31-14-10-27-52(56)68(53-28-11-15-32-57(53)70)43-35-37-65-61(39-43)62-40-58-47-22-6-4-20-45(47)46-21-5-7-23-48(46)59(58)41-66(62)72-65/h1-41H.
What are the key properties of 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole?
9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole has a molecular weight of 928.17 g/mol, XLogP of 20.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole is sourced from PubChem (CID 154595823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).