12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

C52H30OS — CID 130190482

IUPAC12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-14-31(15-3-1)34-26-27-42(36-19-7-6-18-35(34)36)48-38-21-8-10-23-40(38)49(41-24-11-9-22-39(41)48)45-30-43-37-20-12-13-25-47(37)54-52(43)50-44-28-32-16-4-5-17-33(32)29-46(44)53-51(45)50/h1-30H
InChIKeyUJOANBRNDMHKPQ-UHFFFAOYSA-N
MW702.88 g/mol
LogP15.57
Rot. Bonds3

About 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene

12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (PubChem CID 130190482) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
PubChem CID130190482
Molecular FormulaC52H30OS
Molecular Weight702.88 g/mol
Exact Mass702.20
IUPAC Name12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C52H30OS/c1-2-14-31(15-3-1)34-26-27-42(36-19-7-6-18-35(34)36)48-38-21-8-10-23-40(38)49(41-24-11-9-22-39(41)48)45-30-43-37-20-12-13-25-47(37)54-52(43)50-44-28-32-16-4-5-17-33(32)29-46(44)53-51(45)50/h1-30H
InChIKeyUJOANBRNDMHKPQ-UHFFFAOYSA-N
XLogP15.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190607
11-(10-phenylanthracen-9-yl)-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 130190402
14-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129119559
2-[4-(4-dibenzothiophen-4-ylnaphtho[2,3-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166974662
N-dibenzothiophen-4-yl-1-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 170675390
10-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325314
4-(10-naphthalen-1-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176746316
4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
CID 167132428
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-12-oxa-23-thiahexacyclo[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 130190476
4-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[2,3-e][1]benzofuran
CID 176744236
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 165062826

Frequently Asked Questions

What is the IUPAC name of 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The IUPAC name of 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene (CID 130190482) is 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene.
What is the SMILES notation for 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The canonical SMILES for 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5c6ccccc6sc5c5c4oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
The InChIKey is UJOANBRNDMHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-14-31(15-3-1)34-26-27-42(36-19-7-6-18-35(34)36)48-38-21-8-10-23-40(38)49(41-24-11-9-22-39(41)48)45-30-43-37-20-12-13-25-47(37)54-52(43)50-44-28-32-16-4-5-17-33(32)29-46(44)53-51(45)50/h1-30H.
What are the key properties of 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene?
12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene is sourced from PubChem (CID 130190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).