19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

C70H42S — CID 153472088

IUPAC19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)sc6ccc8c9ccccc9c9ccccc9c8c67)c6ccccc56)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C70H42S/c1-2-16-43(17-3-1)44-30-32-45(33-31-44)65-53-22-8-10-24-55(53)66(56-25-11-9-23-54(56)65)46-34-36-47(37-35-46)67-57-26-12-14-28-59(57)68(60-29-15-13-27-58(60)67)48-38-39-62-64(42-48)71-63-41-40-61-51-20-5-4-18-49(51)50-19-6-7-21-52(50)69(61)70(62)63/h1-42H
InChIKeyDZNTUSHHEQKMBY-UHFFFAOYSA-N
MW915.17 g/mol
LogP20.46
Rot. Bonds5

About 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene

19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (PubChem CID 153472088) has the molecular formula C70H42S and a molecular weight of 915.17 g/mol. Its IUPAC name is 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.

Molecular Properties

Compound Name19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
PubChem CID153472088
Molecular FormulaC70H42S
Molecular Weight915.17 g/mol
Exact Mass914.30
IUPAC Name19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)sc6ccc8c9ccccc9c9ccccc9c8c67)c6ccccc56)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C70H42S/c1-2-16-43(17-3-1)44-30-32-45(33-31-44)65-53-22-8-10-24-55(53)66(56-25-11-9-23-54(56)65)46-34-36-47(37-35-46)67-57-26-12-14-28-59(57)68(60-29-15-13-27-58(60)67)48-38-39-62-64(42-48)71-63-41-40-61-51-20-5-4-18-49(51)50-19-6-7-21-52(50)69(61)70(62)63/h1-42H
InChIKeyDZNTUSHHEQKMBY-UHFFFAOYSA-N
XLogP20.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.17
LogP ≤ 520.46
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-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene with MolForge

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Related Compounds

6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472147
6-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503598
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
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426121
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927
20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene
CID 130190960

Frequently Asked Questions

What is the IUPAC name of 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The IUPAC name of 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene (CID 153472088) is 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene.
What is the SMILES notation for 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The canonical SMILES for 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)sc6ccc8c9ccccc9c9ccccc9c8c67)c6ccccc56)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
The InChIKey is DZNTUSHHEQKMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42S/c1-2-16-43(17-3-1)44-30-32-45(33-31-44)65-53-22-8-10-24-55(53)66(56-25-11-9-23-54(56)65)46-34-36-47(37-35-46)67-57-26-12-14-28-59(57)68(60-29-15-13-27-58(60)67)48-38-39-62-64(42-48)71-63-41-40-61-51-20-5-4-18-49(51)50-19-6-7-21-52(50)69(61)70(62)63/h1-42H.
What are the key properties of 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene?
19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene has a molecular weight of 915.17 g/mol, XLogP of 20.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[10-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene is sourced from PubChem (CID 153472088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).