10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C56H34S — CID 130189041

IUPAC10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3c4ccccc4c(-c4cccc(-c5c6ccccc6cc6c5sc5c7ccccc7ccc65)c4)c4ccccc34)c3ccccc3c2)cc1
InChIInChI=1S/C56H34S/c1-2-15-35(16-3-1)41-31-37-18-5-7-22-42(37)50(34-41)54-47-27-12-10-25-45(47)52(46-26-11-13-28-48(46)54)39-20-14-21-40(32-39)53-43-23-8-6-19-38(43)33-51-49-30-29-36-17-4-9-24-44(36)55(49)57-56(51)53/h1-34H
InChIKeyNBBCCTQWQSUOGX-UHFFFAOYSA-N
MW738.96 g/mol
LogP16.49
Rot. Bonds4

About 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 130189041) has the molecular formula C56H34S and a molecular weight of 738.96 g/mol. Its IUPAC name is 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID130189041
Molecular FormulaC56H34S
Molecular Weight738.96 g/mol
Exact Mass738.24
IUPAC Name10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3c4ccccc4c(-c4cccc(-c5c6ccccc6cc6c5sc5c7ccccc7ccc65)c4)c4ccccc34)c3ccccc3c2)cc1
InChIInChI=1S/C56H34S/c1-2-15-35(16-3-1)41-31-37-18-5-7-22-42(37)50(34-41)54-47-27-12-10-25-45(47)52(46-26-11-13-28-48(46)54)39-20-14-21-40(32-39)53-43-23-8-6-19-38(43)33-51-49-30-29-36-17-4-9-24-44(36)55(49)57-56(51)53/h1-34H
InChIKeyNBBCCTQWQSUOGX-UHFFFAOYSA-N
XLogP16.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole
CID 177072116
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
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
14-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190792
9-(3-phenylnaphthalen-1-yl)-10-(7-phenylnaphthalen-1-yl)anthracene
CID 156677059
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(3-phenylnaphthalen-1-yl)anthracene;9-naphthalen-2-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-1-yl)anthracene;9-naphthalen-2-yl-10-(7-phenylnaphthalen-1-yl)anthracene
CID 157368107
4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
9-[3-(4-naphthalen-2-ylphenyl)naphthalen-1-yl]-10-phenylanthracene
CID 123234809

Frequently Asked Questions

What is the IUPAC name of 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 130189041) is 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2cc(-c3c4ccccc4c(-c4cccc(-c5c6ccccc6cc6c5sc5c7ccccc7ccc65)c4)c4ccccc34)c3ccccc3c2)cc1.
What is the InChIKey of 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is NBBCCTQWQSUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34S/c1-2-15-35(16-3-1)41-31-37-18-5-7-22-42(37)50(34-41)54-47-27-12-10-25-45(47)52(46-26-11-13-28-48(46)54)39-20-14-21-40(32-39)53-43-23-8-6-19-38(43)33-51-49-30-29-36-17-4-9-24-44(36)55(49)57-56(51)53/h1-34H.
What are the key properties of 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 738.96 g/mol, XLogP of 16.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 130189041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).