2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene

C49H30S — CID 59702624

IUPAC2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6c7ccccc7c(-c7cc8ccccc8s7)c7ccccc67)cc2c5c34)cc1
InChIInChI=1S/C49H30S/c1-3-16-35(17-4-1)49(36-18-5-2-6-19-36)41-24-13-15-31-26-27-33-28-34(29-42(49)47(33)46(31)41)45-37-20-8-10-22-39(37)48(40-23-11-9-21-38(40)45)44-30-32-14-7-12-25-43(32)50-44/h1-30H
InChIKeyYTWDMQIQIPWRKM-UHFFFAOYSA-N
MW650.85 g/mol
LogP13.54
Rot. Bonds4

About 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene

2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene (PubChem CID 59702624) has the molecular formula C49H30S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene
PubChem CID59702624
Molecular FormulaC49H30S
Molecular Weight650.85 g/mol
Exact Mass650.21
IUPAC Name2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6c7ccccc7c(-c7cc8ccccc8s7)c7ccccc67)cc2c5c34)cc1
InChIInChI=1S/C49H30S/c1-3-16-35(17-4-1)49(36-18-5-2-6-19-36)41-24-13-15-31-26-27-33-28-34(29-42(49)47(33)46(31)41)45-37-20-8-10-22-39(37)48(40-23-11-9-21-38(40)45)44-30-32-14-7-12-25-43(32)50-44/h1-30H
InChIKeyYTWDMQIQIPWRKM-UHFFFAOYSA-N
XLogP13.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 513.54
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 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene with MolForge

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Related Compounds

3-[4-[10-[4-(3,5-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702614
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702596
15,15-diphenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702595
3'-(10-phenylanthracen-9-yl)spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene]
CID 59702604
6-(15-dibenzothiophen-3-yl-15-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-N,N-diphenylnaphthalen-2-amine
CID 121419325
4-(1-benzothiophen-2-yl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 146186763
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
2-(1-benzothiophen-2-yl)-4-dibenzofuran-3-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 146246094
2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 146183519
9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 146183676
9-(10-naphthalen-1-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034390
5-(10-naphthalen-2-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034549

Frequently Asked Questions

What is the IUPAC name of 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene?
The IUPAC name of 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene (CID 59702624) is 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene.
What is the SMILES notation for 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene?
The canonical SMILES for 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene is c1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6c7ccccc7c(-c7cc8ccccc8s7)c7ccccc67)cc2c5c34)cc1.
What is the InChIKey of 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene?
The InChIKey is YTWDMQIQIPWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30S/c1-3-16-35(17-4-1)49(36-18-5-2-6-19-36)41-24-13-15-31-26-27-33-28-34(29-42(49)47(33)46(31)41)45-37-20-8-10-22-39(37)48(40-23-11-9-21-38(40)45)44-30-32-14-7-12-25-43(32)50-44/h1-30H.
What are the key properties of 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene?
2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene has a molecular weight of 650.85 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(15,15-diphenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anthracen-9-yl]-1-benzothiophene is sourced from PubChem (CID 59702624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).