9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene

C66H46 — CID 90704478

IUPAC9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene
SMILESCc1ccc(-c2c3ccccc3cc3cccc(-c4ccc5c(c4)c(C)c(C)c4cc(-c6cccc7cc8ccccc8c(-c8ccc(C)c9ccccc89)c67)ccc45)c23)c2ccccc12
InChIInChI=1S/C66H46/c1-39-27-31-59(55-23-11-9-19-49(39)55)65-53-21-7-5-15-43(53)35-47-17-13-25-51(63(47)65)45-29-33-57-58-34-30-46(38-62(58)42(4)41(3)61(57)37-45)52-26-14-18-48-36-44-16-6-8-22-54(44)66(64(48)52)60-32-28-40(2)50-20-10-12-24-56(50)60/h5-38H,1-4H3
InChIKeyNQTREQIOOPPXAK-UHFFFAOYSA-N
MW839.09 g/mol
LogP18.81
Rot. Bonds4

About 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene

9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene (PubChem CID 90704478) has the molecular formula C66H46 and a molecular weight of 839.09 g/mol. Its IUPAC name is 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene.

Molecular Properties

Compound Name9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene
PubChem CID90704478
Molecular FormulaC66H46
Molecular Weight839.09 g/mol
Exact Mass838.36
IUPAC Name9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene
SMILESCc1ccc(-c2c3ccccc3cc3cccc(-c4ccc5c(c4)c(C)c(C)c4cc(-c6cccc7cc8ccccc8c(-c8ccc(C)c9ccccc89)c67)ccc45)c23)c2ccccc12
InChIInChI=1S/C66H46/c1-39-27-31-59(55-23-11-9-19-49(39)55)65-53-21-7-5-15-43(53)35-47-17-13-25-51(63(47)65)45-29-33-57-58-34-30-46(38-62(58)42(4)41(3)61(57)37-45)52-26-14-18-48-36-44-16-6-8-22-54(44)66(64(48)52)60-32-28-40(2)50-20-10-12-24-56(50)60/h5-38H,1-4H3
InChIKeyNQTREQIOOPPXAK-UHFFFAOYSA-N
XLogP18.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.09
LogP ≤ 518.81
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'}

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Related Compounds

9,10-dimethyl-3-naphthalen-1-ylphenanthrene
CID 158591349
2,3-dimethyl-1-naphthalen-1-ylnaphthalene
CID 54572329
4-(10-methylanthracen-9-yl)-7-phenylbenzo[a]anthracene
CID 123622975
1-picen-2-ylpicene
CID 173311295
undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.030,35.037,41.019,42]dotetraconta-1(40),2(28),3,5(23),6,8,10(20),11,13,15(42),16,18,21,24,26,29(41),30,32,34,36,38-henicosaene
CID 163913395
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
ethane;2-[1-(4-methylphenyl)naphthalen-2-yl]triphenylene
CID 142592981
2-[1-(3-methylphenyl)naphthalen-2-yl]triphenylene
CID 145415013
9-[4-(4-methylnaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene;methylsulfanylmethane
CID 145436459
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
16-anthracen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 173099138

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene?
The IUPAC name of 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene (CID 90704478) is 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene.
What is the SMILES notation for 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene?
The canonical SMILES for 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene is Cc1ccc(-c2c3ccccc3cc3cccc(-c4ccc5c(c4)c(C)c(C)c4cc(-c6cccc7cc8ccccc8c(-c8ccc(C)c9ccccc89)c67)ccc45)c23)c2ccccc12.
What is the InChIKey of 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene?
The InChIKey is NQTREQIOOPPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46/c1-39-27-31-59(55-23-11-9-19-49(39)55)65-53-21-7-5-15-43(53)35-47-17-13-25-51(63(47)65)45-29-33-57-58-34-30-46(38-62(58)42(4)41(3)61(57)37-45)52-26-14-18-48-36-44-16-6-8-22-54(44)66(64(48)52)60-32-28-40(2)50-20-10-12-24-56(50)60/h5-38H,1-4H3.
What are the key properties of 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene?
9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene has a molecular weight of 839.09 g/mol, XLogP of 18.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2,7-bis[9-(4-methylnaphthalen-1-yl)anthracen-1-yl]phenanthrene is sourced from PubChem (CID 90704478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).