5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

C40H24S — CID 122426117

IUPAC5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3c5ccccc5sc43)c3ccccc23)cc1
InChIInChI=1S/C40H24S/c1-2-12-25(13-3-1)37-29-16-6-8-18-31(29)38(32-19-9-7-17-30(32)37)26-22-23-33-35(24-26)27-14-4-5-15-28(27)39-34-20-10-11-21-36(34)41-40(33)39/h1-24H
InChIKeySKLPGEXPSGJFJM-UHFFFAOYSA-N
MW536.70 g/mol
LogP12.00
Rot. Bonds2

About 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 122426117) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID122426117
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3c5ccccc5sc43)c3ccccc23)cc1
InChIInChI=1S/C40H24S/c1-2-12-25(13-3-1)37-29-16-6-8-18-31(29)38(32-19-9-7-17-30(32)37)26-22-23-33-35(24-26)27-14-4-5-15-28(27)39-34-20-10-11-21-36(34)41-40(33)39/h1-24H
InChIKeySKLPGEXPSGJFJM-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 512.00
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 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472047
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
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
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122426727
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
18-[3-[10-(3-naphthalen-2-ylphenyl)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;18-[3-(10-phenylanthracen-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 159007418
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188999
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine
CID 118503588
4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188922

Frequently Asked Questions

What is the IUPAC name of 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (CID 122426117) is 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3c5ccccc5sc43)c3ccccc23)cc1.
What is the InChIKey of 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is SKLPGEXPSGJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-12-25(13-3-1)37-29-16-6-8-18-31(29)38(32-19-9-7-17-30(32)37)26-22-23-33-35(24-26)27-14-4-5-15-28(27)39-34-20-10-11-21-36(34)41-40(33)39/h1-24H.
What are the key properties of 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 536.70 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 122426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).