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

C64H38S — CID 153472144

IUPAC19-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C64H38S/c1-2-16-39(17-3-1)61-47-22-8-10-24-49(47)62(50-25-11-9-23-48(50)61)40-30-32-41(33-31-40)63-51-26-12-14-28-53(51)64(54-29-15-13-27-52(54)63)42-34-35-59-57(36-42)58-37-55-45-20-6-4-18-43(45)44-19-5-7-21-46(44)56(55)38-60(58)65-59/h1-38H
InChIKeyMLRLDQSCGFEICX-UHFFFAOYSA-N
MW839.08 g/mol
LogP18.79
Rot. Bonds4

About 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

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 (PubChem CID 153472144) has the molecular formula C64H38S and a molecular weight of 839.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID153472144
Molecular FormulaC64H38S
Molecular Weight839.08 g/mol
Exact Mass838.27
IUPAC Name19-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C64H38S/c1-2-16-39(17-3-1)61-47-22-8-10-24-49(47)62(50-25-11-9-23-48(50)61)40-30-32-41(33-31-40)63-51-26-12-14-28-53(51)64(54-29-15-13-27-52(54)63)42-34-35-59-57(36-42)58-37-55-45-20-6-4-18-43(45)44-19-5-7-21-46(44)56(55)38-60(58)65-59/h1-38H
InChIKeyMLRLDQSCGFEICX-UHFFFAOYSA-N
XLogP18.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
CID 162423752
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
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
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 153472119
20-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-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 155006729
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
2-[10-[10-(21-thiaheptacyclo[16.11.0.02,11.04,9.012,17.020,28.022,27]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20(28),22(27),23,25-tetradecaen-25-yl)anthracen-9-yl]anthracen-9-yl]dibenzofuran
CID 154595828
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
CID 89178110
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3ccc(-c4c5ccccc5c(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MLRLDQSCGFEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38S/c1-2-16-39(17-3-1)61-47-22-8-10-24-49(47)62(50-25-11-9-23-48(50)61)40-30-32-41(33-31-40)63-51-26-12-14-28-53(51)64(54-29-15-13-27-52(54)63)42-34-35-59-57(36-42)58-37-55-45-20-6-4-18-43(45)44-19-5-7-21-46(44)56(55)38-60(58)65-59/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 839.08 g/mol, XLogP of 18.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).