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

C54H32S — CID 130188999

IUPAC5-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5c5c7ccc8ccccc8c7sc65)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C54H32S/c1-2-13-34(14-3-1)50-43-18-8-10-20-45(43)51(46-21-11-9-19-44(46)50)39-25-24-35-30-36(22-23-37(35)31-39)38-27-28-47-49(32-38)41-16-6-7-17-42(41)52-48-29-26-33-12-4-5-15-40(33)53(48)55-54(47)52/h1-32H
InChIKeyUZOIIRYQINJHDN-UHFFFAOYSA-N
MW712.92 g/mol
LogP15.97
Rot. Bonds3

About 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

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 (PubChem CID 130188999) has the molecular formula C54H32S and a molecular weight of 712.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID130188999
Molecular FormulaC54H32S
Molecular Weight712.92 g/mol
Exact Mass712.22
IUPAC Name5-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5c5c7ccc8ccccc8c7sc65)ccc4c3)c3ccccc23)cc1
InChIInChI=1S/C54H32S/c1-2-13-34(14-3-1)50-43-18-8-10-20-45(43)51(46-21-11-9-19-44(46)50)39-25-24-35-30-36(22-23-37(35)31-39)38-27-28-47-49(32-38)41-16-6-7-17-42(41)52-48-29-26-33-12-4-5-15-40(33)53(48)55-54(47)52/h1-32H
InChIKeyUZOIIRYQINJHDN-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 515.97
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'}

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Related Compounds

8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
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
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130188954
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
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
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
19-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130186364
18-[3-(10-naphthalen-2-ylanthracen-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 118503594
2,7-bis(9,10-dinaphthalen-2-ylanthracen-2-yl)triphenylene;2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene
CID 160662323
2-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]triphenylene
CID 59583058
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5c5c7ccc8ccccc8c7sc65)ccc4c3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is UZOIIRYQINJHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S/c1-2-13-34(14-3-1)50-43-18-8-10-20-45(43)51(46-21-11-9-19-44(46)50)39-25-24-35-30-36(22-23-37(35)31-39)38-27-28-47-49(32-38)41-16-6-7-17-42(41)52-48-29-26-33-12-4-5-15-40(33)53(48)55-54(47)52/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 712.92 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130188999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).