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

C61H38 — CID 59702596

IUPAC3-[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
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6ccc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)c7ccccc67)cc2c5c34)cc1
InChIInChI=1S/C61H38/c1-3-19-45(20-4-1)61(46-21-5-2-6-22-46)55-29-15-18-40-31-33-43-37-44(38-56(61)59(43)58(40)55)47-34-35-54(49-24-10-9-23-48(47)49)60-52-27-13-11-25-50(52)57(51-26-12-14-28-53(51)60)42-32-30-39-16-7-8-17-41(39)36-42/h1-38H
InChIKeyALEMPBMYUSFJQD-UHFFFAOYSA-N
MW770.98 g/mol
LogP16.30
Rot. Bonds5

About 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

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 (PubChem CID 59702596) has the molecular formula C61H38 and a molecular weight of 770.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID59702596
Molecular FormulaC61H38
Molecular Weight770.98 g/mol
Exact Mass770.30
IUPAC Name3-[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
SMILESc1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6ccc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)c7ccccc67)cc2c5c34)cc1
InChIInChI=1S/C61H38/c1-3-19-45(20-4-1)61(46-21-5-2-6-22-46)55-29-15-18-40-31-33-43-37-44(38-56(61)59(43)58(40)55)47-34-35-54(49-24-10-9-23-48(47)49)60-52-27-13-11-25-50(52)57(51-26-12-14-28-53(51)60)42-32-30-39-16-7-8-17-41(39)36-42/h1-38H
InChIKeyALEMPBMYUSFJQD-UHFFFAOYSA-N
XLogP16.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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
9-(9,9-diphenylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-(4-naphthalen-1-ylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene;9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 161164910
5-(4-naphthalen-2-ylnaphthalen-1-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034342
6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
CID 158356048
9-(9,9-diphenylfluoren-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene;9-(3,5-diphenylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-[3-naphthalen-1-yl-5-(3-phenylphenyl)phenyl]anthracene;4'-[10-(3-phenylphenyl)anthracen-9-yl]-9,9'-spirobi[fluorene]
CID 158980436
5-naphthalen-2-yl-9-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 59755304
9-naphthalen-2-yl-10-[4-[9-(4-naphthalen-1-ylphenyl)fluoren-9-yl]phenyl]anthracene
CID 123292733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ccccc3)c3cccc4ccc5cc(-c6ccc(-c7c8ccccc8c(-c8ccc9ccccc9c8)c8ccccc78)c7ccccc67)cc2c5c34)cc1.
What is the InChIKey of 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?
The InChIKey is ALEMPBMYUSFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38/c1-3-19-45(20-4-1)61(46-21-5-2-6-22-46)55-29-15-18-40-31-33-43-37-44(38-56(61)59(43)58(40)55)47-34-35-54(49-24-10-9-23-48(47)49)60-52-27-13-11-25-50(52)57(51-26-12-14-28-53(51)60)42-32-30-39-16-7-8-17-41(39)36-42/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 770.98 g/mol, XLogP of 16.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59702596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).